4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene

C74H84BN3O — CID 164842329

About 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene

4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene (PubChem CID 164842329) has the molecular formula C74H84BN3O and a molecular weight of 1042.32 g/mol. Its IUPAC name is 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene.

Molecular Properties

• Compound Name: 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene
• PubChem CID: 164842329
• Molecular Formula: C74H84BN3O
• Molecular Weight: 1042.32 g/mol
• Exact Mass: 1041.67
• IUPAC Name: 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)cc6c5N(c5cc(N7c8ccc(C(C)(C)C)cc8C8(C)CCCCC78C)cc2c53)C2(C)CCCCC62C)oc2ccc(C(C)(C)C)cc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C74H84BN3O/c1-67(2,3)46-26-29-58(51(36-46)45-24-18-17-19-25-45)76-60-43-53-52-37-47(68(4,5)6)28-31-63(52)79-64(53)44-56(60)75-57-40-49(70(10,11)12)39-55-66(57)78(74(16)35-23-21-33-72(55,74)14)62-42-50(41-61(76)65(62)75)77-59-30-27-48(69(7,8)9)38-54(59)71(13)32-20-22-34-73(71,77)15/h17-19,24-31,36-44H,20-23,32-35H2,1-16H3
• InChIKey: CAYUAQVFZIJVKI-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.32
LogP ≤ 5	18.54
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 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene?

The IUPAC name of 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene (CID 164842329) is 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene.

What is the SMILES notation for 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene?

The canonical SMILES for 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)cc6c5N(c5cc(N7c8ccc(C(C)(C)C)cc8C8(C)CCCCC78C)cc2c53)C2(C)CCCCC62C)oc2ccc(C(C)(C)C)cc24)c(-c2ccccc2)c1.

What is the InChIKey of 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene?

The InChIKey is CAYUAQVFZIJVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H84BN3O/c1-67(2,3)46-26-29-58(51(36-46)45-24-18-17-19-25-45)76-60-43-53-52-37-47(68(4,5)6)28-31-63(52)79-64(53)44-56(60)75-57-40-49(70(10,11)12)39-55-66(57)78(74(16)35-23-21-33-72(55,74)14)62-42-50(41-61(76)65(62)75)77-59-30-27-48(69(7,8)9)38-54(59)71(13)32-20-22-34-73(71,77)15/h17-19,24-31,36-44H,20-23,32-35H2,1-16H3.

What are the key properties of 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene?

4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene has a molecular weight of 1042.32 g/mol, XLogP of 18.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,25-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19-(4-tert-butyl-2-phenylphenyl)-7,12-dimethyl-29-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaene is sourced from PubChem (CID 164842329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).