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

C67H68BN3S — CID 164770626

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

13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 164770626) has the molecular formula C67H68BN3S and a molecular weight of 958.18 g/mol. Its IUPAC name is 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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: 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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: 164770626
• Molecular Formula: C67H68BN3S
• Molecular Weight: 958.18 g/mol
• Exact Mass: 957.52
• IUPAC Name: 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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)N(c1cccc3c1sc1ccccc13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4c(n-3c12)-c1ccccc1C4(C)C
• InChI: InChI=1S/C67H68BN3S/c1-62(2,3)39-28-30-51-48(34-39)66(12)31-18-19-32-67(66,13)71(51)42-37-54-58-55(38-42)70-59-46(57-60(70)45-22-14-16-24-47(45)65(57,10)11)33-41(64(7,8)9)35-50(59)68(58)49-29-27-40(63(4,5)6)36-53(49)69(54)52-25-20-23-44-43-21-15-17-26-56(43)72-61(44)52/h14-17,20-30,33-38H,18-19,31-32H2,1-13H3
• InChIKey: FVPAGNCKJIFISP-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.18
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 164770626) is 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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)N(c1cccc3c1sc1ccccc13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4c(n-3c12)-c1ccccc1C4(C)C.

What is the InChIKey of 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 FVPAGNCKJIFISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H68BN3S/c1-62(2,3)39-28-30-51-48(34-39)66(12)31-18-19-32-67(66,13)71(51)42-37-54-58-55(38-42)70-59-46(57-60(70)45-22-14-16-24-47(45)65(57,10)11)33-41(64(7,8)9)35-50(59)68(58)49-29-27-40(63(4,5)6)36-53(49)69(54)52-25-20-23-44-43-21-15-17-26-56(43)72-61(44)52/h14-17,20-30,33-38H,18-19,31-32H2,1-13H3.

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

13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 958.18 g/mol, XLogP of 16.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,20-ditert-butyl-26-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-dibenzothiophen-4-yl-9,9-dimethyl-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 164770626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).