7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene

C64H78BN3O — CID 164842407

About 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene

7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene (PubChem CID 164842407) has the molecular formula C64H78BN3O and a molecular weight of 916.16 g/mol. Its IUPAC name is 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene
• PubChem CID: 164842407
• Molecular Formula: C64H78BN3O
• Molecular Weight: 916.16 g/mol
• Exact Mass: 915.62
• IUPAC Name: 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene
• SMILES: Cc1cc(C)c2c3c1B1c4oc5ccc(C(C)(C)C)cc5c4N(c4c(C)cc(C(C)(C)C)cc4C)c4cc(N5c6ccc(C(C)(C)C)cc6C6(C)CCCCC56C)cc(c41)N3C1(C)CCCCC21C
• InChI: InChI=1S/C64H78BN3O/c1-37-30-38(2)52-56-51(37)62(15)27-19-21-29-64(62,17)68(56)49-36-44(67-47-24-22-42(59(8,9)10)34-46(47)61(14)26-18-20-28-63(61,67)16)35-48-53(49)65(52)57-55(45-33-41(58(5,6)7)23-25-50(45)69-57)66(48)54-39(3)31-43(32-40(54)4)60(11,12)13/h22-25,30-36H,18-21,26-29H2,1-17H3
• InChIKey: LJGCWKJXIMLBFG-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.16
LogP ≤ 5	15.66
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 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene?

The IUPAC name of 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene (CID 164842407) is 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene.

What is the SMILES notation for 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene?

The canonical SMILES for 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene is Cc1cc(C)c2c3c1B1c4oc5ccc(C(C)(C)C)cc5c4N(c4c(C)cc(C(C)(C)C)cc4C)c4cc(N5c6ccc(C(C)(C)C)cc6C6(C)CCCCC56C)cc(c41)N3C1(C)CCCCC21C.

What is the InChIKey of 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene?

The InChIKey is LJGCWKJXIMLBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78BN3O/c1-37-30-38(2)52-56-51(37)62(15)27-19-21-29-64(62,17)68(56)49-36-44(67-47-24-22-42(59(8,9)10)34-46(47)61(14)26-18-20-28-63(61,67)16)35-48-53(49)65(52)57-55(45-33-41(58(5,6)7)23-25-50(45)69-57)66(48)54-39(3)31-43(32-40(54)4)60(11,12)13/h22-25,30-36H,18-21,26-29H2,1-17H3.

What are the key properties of 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene?

7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene has a molecular weight of 916.16 g/mol, XLogP of 15.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-14-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-(4-tert-butyl-2,6-dimethylphenyl)-18,23,25,27-tetramethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene is sourced from PubChem (CID 164842407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).