13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine

C136H132B2N6S2 — CID 165057215

About 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine

13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine (PubChem CID 165057215) has the molecular formula C136H132B2N6S2 and a molecular weight of 1936.35 g/mol. Its IUPAC name is 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine.

Molecular Properties

• Compound Name: 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine
• PubChem CID: 165057215
• Molecular Formula: C136H132B2N6S2
• Molecular Weight: 1936.35 g/mol
• Exact Mass: 1935.01
• IUPAC Name: 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1sc1cc(C(C)(C)C)ccc12)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1sc1ccccc12)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C70H70BN3S.C66H62BN3S/c1-41-35-58-62-59(36-41)74-63-52(61-64(74)51-19-16-17-21-53(51)70(61,14)15)37-45(69(11,12)13)38-55(63)71(62)54-34-32-48(72(46-28-23-42(24-29-46)66(2,3)4)47-30-25-43(26-31-47)67(5,6)7)40-57(54)73(58)56-22-18-20-50-49-33-27-44(68(8,9)10)39-60(49)75-65(50)56;1-39-34-55-59-56(35-39)70-60-49(58-61(70)48-19-13-15-21-50(48)66(58,11)12)36-42(65(8,9)10)37-52(60)67(59)51-33-32-45(38-54(51)69(55)53-22-17-20-47-46-18-14-16-23-57(46)71-62(47)53)68(43-28-24-40(25-29-43)63(2,3)4)44-30-26-41(27-31-44)64(5,6)7/h16-40H,1-15H3;13-38H,1-12H3
• InChIKey: QPVGYDSYALIMCV-UHFFFAOYSA-N
• XLogP: 34.47
• TPSA: 22.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1936.35
LogP ≤ 5	34.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine?

The IUPAC name of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine (CID 165057215) is 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine.

What is the SMILES notation for 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine?

The canonical SMILES for 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine is Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1sc1cc(C(C)(C)C)ccc12)C(C)(C)c1ccccc1-4.Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1cccc2c1sc1ccccc12)C(C)(C)c1ccccc1-4.

What is the InChIKey of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine?

The InChIKey is QPVGYDSYALIMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H70BN3S.C66H62BN3S/c1-41-35-58-62-59(36-41)74-63-52(61-64(74)51-19-16-17-21-53(51)70(61,14)15)37-45(69(11,12)13)38-55(63)71(62)54-34-32-48(72(46-28-23-42(24-29-46)66(2,3)4)47-30-25-43(26-31-47)67(5,6)7)40-57(54)73(58)56-22-18-20-50-49-33-27-44(68(8,9)10)39-60(49)75-65(50)56;1-39-34-55-59-56(35-39)70-60-49(58-61(70)48-19-13-15-21-50(48)66(58,11)12)36-42(65(8,9)10)37-52(60)67(59)51-33-32-45(38-54(51)69(55)53-22-17-20-47-46-18-14-16-23-57(46)71-62(47)53)68(43-28-24-40(25-29-43)63(2,3)4)44-30-26-41(27-31-44)64(5,6)7/h16-40H,1-15H3;13-38H,1-12H3.

What are the key properties of 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine?

13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine has a molecular weight of 1936.35 g/mol, XLogP of 34.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-N,N-bis(4-tert-butylphenyl)-23-dibenzothiophen-4-yl-9,9,26-trimethyl-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-20-amine;13-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9,26-trimethyl-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-20-amine is sourced from PubChem (CID 165057215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).