13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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

C78H79BN4S2 — CID 164770661

About 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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

13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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 (PubChem CID 164770661) has the molecular formula C78H79BN4S2 and a molecular weight of 1147.46 g/mol. Its IUPAC name is 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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.

Molecular Properties

• Compound Name: 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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
• PubChem CID: 164770661
• Molecular Formula: C78H79BN4S2
• Molecular Weight: 1147.46 g/mol
• Exact Mass: 1146.58
• IUPAC Name: 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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
• SMILES: CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1ccc2c(c1)N(c1cccc3sc4ccccc4c13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4sc5ccccc5c4n-3c12
• InChI: InChI=1S/C78H79BN4S2/c1-72(2,3)46-29-33-58-54(40-46)75(10)35-18-20-37-77(75,12)82(58)49-31-32-56-61(43-49)80(60-25-22-28-66-67(60)51-23-14-16-26-64(51)84-66)62-44-50(83-59-34-30-47(73(4,5)6)41-55(59)76(11)36-19-21-38-78(76,83)13)45-63-68(62)79(56)57-42-48(74(7,8)9)39-53-69(57)81(63)70-52-24-15-17-27-65(52)85-71(53)70/h14-17,22-34,39-45H,18-21,35-38H2,1-13H3
• InChIKey: PWXHHPPOZGEPHI-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 14.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.46
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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?

The IUPAC name of 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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 (CID 164770661) is 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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.

What is the SMILES notation for 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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?

The canonical SMILES for 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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 is CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1ccc2c(c1)N(c1cccc3sc4ccccc4c13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4sc5ccccc5c4n-3c12.

What is the InChIKey of 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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?

The InChIKey is PWXHHPPOZGEPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H79BN4S2/c1-72(2,3)46-29-33-58-54(40-46)75(10)35-18-20-37-77(75,12)82(58)49-31-32-56-61(43-49)80(60-25-22-28-66-67(60)51-23-14-16-26-64(51)84-66)62-44-50(83-59-34-30-47(73(4,5)6)41-55(59)76(11)36-19-21-38-78(76,83)13)45-63-68(62)79(56)57-42-48(74(7,8)9)39-53-69(57)81(63)70-52-24-15-17-27-65(52)85-71(53)70/h14-17,22-34,39-45H,18-21,35-38H2,1-13H3.

What are the key properties of 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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?

13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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 has a molecular weight of 1147.46 g/mol, XLogP of 20.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-1-yl-9-thia-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 is sourced from PubChem (CID 164770661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).