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

C136H132B2N6O2S2 — CID 164961410

About 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

13,20-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 164961410) has the molecular formula C136H132B2N6O2S2 and a molecular weight of 1968.35 g/mol. Its IUPAC name is 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: 13,20-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: 164961410
• Molecular Formula: C136H132B2N6O2S2
• Molecular Weight: 1968.35 g/mol
• Exact Mass: 1967.00
• IUPAC Name: 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
• InChI: InChI=1S/C70H70BN3OS.C66H62BN3OS/c1-66(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/h16-40H,1-15H3;13-38H,1-12H3
• InChIKey: BWWGQKRDPMJDPD-UHFFFAOYSA-N
• XLogP: 35.64
• TPSA: 49.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1968.35
LogP ≤ 5	35.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 13,20-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 164961410) is 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 13,20-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 13,20-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.

What is the InChIKey of 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 BWWGQKRDPMJDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H70BN3OS.C66H62BN3OS/c1-66(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/h16-40H,1-15H3;13-38H,1-12H3.

What are the key properties of 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?

13,20-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 1968.35 g/mol, XLogP of 35.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 164961410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).