26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

C60H54BN3OS — CID 164769996

About 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (PubChem CID 164769996) has the molecular formula C60H54BN3OS and a molecular weight of 875.99 g/mol. Its IUPAC name is 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• PubChem CID: 164769996
• Molecular Formula: C60H54BN3OS
• Molecular Weight: 875.99 g/mol
• Exact Mass: 875.41
• IUPAC Name: 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)-n1c4c(cccc4c4sc5ccccc5c41)B3c1ccc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc1N2c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C60H54BN3OS/c1-57(2,3)35-25-28-45-42(31-35)59(7)29-13-14-30-60(59,8)64(45)37-26-27-43-47(34-37)62(46-22-16-19-39-38-17-9-11-23-50(38)65-55(39)46)48-32-36(58(4,5)6)33-49-52(48)61(43)44-21-15-20-41-53(44)63(49)54-40-18-10-12-24-51(40)66-56(41)54/h9-12,15-28,31-34H,13-14,29-30H2,1-8H3
• InChIKey: HYPZAOLPWHDECY-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.99
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The IUPAC name of 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (CID 164769996) is 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

What is the SMILES notation for 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The canonical SMILES for 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is CC(C)(C)c1cc2c3c(c1)-n1c4c(cccc4c4sc5ccccc5c41)B3c1ccc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc1N2c1cccc2c1oc1ccccc12.

What is the InChIKey of 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The InChIKey is HYPZAOLPWHDECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54BN3OS/c1-57(2,3)35-25-28-45-42(31-35)59(7)29-13-14-30-60(59,8)64(45)37-26-27-43-47(34-37)62(46-22-16-19-39-38-17-9-11-23-50(38)65-55(39)46)48-32-36(58(4,5)6)33-49-52(48)61(43)44-21-15-20-41-53(44)63(49)54-40-18-10-12-24-51(40)66-56(41)54/h9-12,15-28,31-34H,13-14,29-30H2,1-8H3.

What are the key properties of 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene has a molecular weight of 875.99 g/mol, XLogP of 14.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-20-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzofuran-4-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),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is sourced from PubChem (CID 164769996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).