26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene

C62H74BN3O — CID 164842124

About 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene

26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene (PubChem CID 164842124) has the molecular formula C62H74BN3O and a molecular weight of 888.11 g/mol. Its IUPAC name is 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene.

Molecular Properties

• Compound Name: 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene
• PubChem CID: 164842124
• Molecular Formula: C62H74BN3O
• Molecular Weight: 888.11 g/mol
• Exact Mass: 887.59
• IUPAC Name: 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c2B(c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c2c1oc1ccccc21
• InChI: InChI=1S/C62H74BN3O/c1-37-30-40(57(6,7)8)31-38(2)53(37)64-48-35-42(65-47-25-24-39(56(3,4)5)32-44(47)59(12)26-18-20-28-61(59,65)14)36-49-52(48)63(51-43-22-16-17-23-50(43)67-55(51)64)46-34-41(58(9,10)11)33-45-54(46)66(49)62(15)29-21-19-27-60(45,62)13/h16-17,22-25,30-36H,18-21,26-29H2,1-15H3
• InChIKey: NCIHQNSIWSXJKS-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.11
LogP ≤ 5	15.04
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 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene?

The IUPAC name of 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene (CID 164842124) is 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene.

What is the SMILES notation for 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene?

The canonical SMILES for 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c2B(c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c2c1oc1ccccc21.

What is the InChIKey of 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene?

The InChIKey is NCIHQNSIWSXJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74BN3O/c1-37-30-40(57(6,7)8)31-38(2)53(37)64-48-35-42(65-47-25-24-39(56(3,4)5)32-44(47)59(12)26-18-20-28-61(59,65)14)36-49-52(48)63(51-43-22-16-17-23-50(43)67-55(51)64)46-34-41(58(9,10)11)33-45-54(46)66(49)62(15)29-21-19-27-60(45,62)13/h16-17,22-25,30-36H,18-21,26-29H2,1-15H3.

What are the key properties of 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene?

26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene has a molecular weight of 888.11 g/mol, XLogP of 15.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-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-dimethyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,24(30),25,27-decaene is sourced from PubChem (CID 164842124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).