13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine

C222H219B3N10O4S2 — CID 165034163

About 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine

13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine (PubChem CID 165034163) has the molecular formula C222H219B3N10O4S2 and a molecular weight of 3187.83 g/mol. Its IUPAC name is 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine.

Molecular Properties

• Compound Name: 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine
• PubChem CID: 165034163
• Molecular Formula: C222H219B3N10O4S2
• Molecular Weight: 3187.83 g/mol
• Exact Mass: 3185.70
• IUPAC Name: 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(cc(C(C)(C)C)cc5c5oc6ccccc6c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3c2sc2cc(C(C)(C)C)ccc23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(cc(C(C)(C)C)cc5c5oc6ccccc6c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3c2sc2ccccc23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2cc(C(C)(C)C)ccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c5oc6ccccc6c5n-4c23)cc1
• InChI: InChI=1S/C86H87BN4O2.C70H70BN3OS.C66H62BN3OS/c1-81(2,3)52-26-35-58(36-27-52)88(59-37-28-53(29-38-59)82(4,5)6)62-43-45-68-71(49-62)90(70-24-21-23-65-64-44-34-56(85(13,14)15)48-75(64)93-79(65)70)72-50-63(89(60-39-30-54(31-40-60)83(7,8)9)61-41-32-55(33-42-61)84(10,11)12)51-73-76(72)87(68)69-47-57(86(16,17)18)46-67-77(69)91(73)78-66-22-19-20-25-74(66)92-80(67)78;1-66(2,3)41-23-29-46(30-24-41)72(47-31-25-42(26-32-47)67(4,5)6)48-39-57-61-58(40-48)74-62-52(64-63(74)51-19-16-17-22-59(51)75-64)35-45(70(13,14)15)36-54(62)71(61)53-34-28-43(68(7,8)9)37-56(53)73(57)55-21-18-20-50-49-33-27-44(69(10,11)12)38-60(49)76-65(50)55;1-63(2,3)39-24-29-43(30-25-39)68(44-31-26-40(27-32-44)64(4,5)6)45-37-54-58-55(38-45)70-59-49(61-60(70)48-19-13-15-22-56(48)71-61)34-42(66(10,11)12)35-51(59)67(58)50-33-28-41(65(7,8)9)36-53(50)69(54)52-21-17-20-47-46-18-14-16-23-57(46)72-62(47)52/h19-51H,1-18H3;16-40H,1-15H3;13-38H,1-12H3
• InChIKey: NCWPQANLXGKLRP-UHFFFAOYSA-N
• XLogP: 58.40
• TPSA: 90.03 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3187.83
LogP ≤ 5	58.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine?

The IUPAC name of 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine (CID 165034163) is 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine.

What is the SMILES notation for 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine?

The canonical SMILES for 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(cc(C(C)(C)C)cc5c5oc6ccccc6c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3c2sc2cc(C(C)(C)C)ccc23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(cc(C(C)(C)C)cc5c5oc6ccccc6c52)B4c2ccc(C(C)(C)C)cc2N3c2cccc3c2sc2ccccc23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2cc(C(C)(C)C)ccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc4c2B3c2cc(C(C)(C)C)cc3c5oc6ccccc6c5n-4c23)cc1.

What is the InChIKey of 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine?

The InChIKey is NCWPQANLXGKLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H87BN4O2.C70H70BN3OS.C66H62BN3OS/c1-81(2,3)52-26-35-58(36-27-52)88(59-37-28-53(29-38-59)82(4,5)6)62-43-45-68-71(49-62)90(70-24-21-23-65-64-44-34-56(85(13,14)15)48-75(64)93-79(65)70)72-50-63(89(60-39-30-54(31-40-60)83(7,8)9)61-41-32-55(33-42-61)84(10,11)12)51-73-76(72)87(68)69-47-57(86(16,17)18)46-67-77(69)91(73)78-66-22-19-20-25-74(66)92-80(67)78;1-66(2,3)41-23-29-46(30-24-41)72(47-31-25-42(26-32-47)67(4,5)6)48-39-57-61-58(40-48)74-62-52(64-63(74)51-19-16-17-22-59(51)75-64)35-45(70(13,14)15)36-54(62)71(61)53-34-28-43(68(7,8)9)37-56(53)73(57)55-21-18-20-50-49-33-27-44(69(10,11)12)38-60(49)76-65(50)55;1-63(2,3)39-24-29-43(30-25-39)68(44-31-26-40(27-32-44)64(4,5)6)45-37-54-58-55(38-45)70-59-49(61-60(70)48-19-13-15-22-56(48)71-61)34-42(66(10,11)12)35-51(59)67(58)50-33-28-41(65(7,8)9)36-53(50)69(54)52-21-17-20-47-46-18-14-16-23-57(46)72-62(47)52/h19-51H,1-18H3;16-40H,1-15H3;13-38H,1-12H3.

What are the key properties of 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine?

13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine has a molecular weight of 3187.83 g/mol, XLogP of 58.40, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-20-N,20-N,26-N,26-N-tetrakis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaene-20,26-diamine;13,20-ditert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine;13,20-ditert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11(29),12,14,17(22),18,20,24,26,28(30)-tridecaen-26-amine is sourced from PubChem (CID 165034163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).