16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene

C61H58BN3 — CID 166014869

About 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene

16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene (PubChem CID 166014869) has the molecular formula C61H58BN3 and a molecular weight of 843.97 g/mol. Its IUPAC name is 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene.

Molecular Properties

• Compound Name: 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene
• PubChem CID: 166014869
• Molecular Formula: C61H58BN3
• Molecular Weight: 843.97 g/mol
• Exact Mass: 843.47
• IUPAC Name: 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3ccccc3)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(-c3ccccc3)cc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C61H58BN3/c1-57(2,3)42-28-29-51-46(36-42)61(41-22-11-8-12-23-41)33-18-17-32-60(61,6)64(51)43-37-52-54-53(38-43)65-56-47(58(4)30-15-16-31-59(58,65)5)34-40(39-20-9-7-10-21-39)35-49(56)62(54)48-26-19-25-45-44-24-13-14-27-50(44)63(52)55(45)48/h7-14,19-29,34-38H,15-18,30-33H2,1-6H3
• InChIKey: NJXQMNDPVBIDJZ-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.97
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene?

The IUPAC name of 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene (CID 166014869) is 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene.

What is the SMILES notation for 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene?

The canonical SMILES for 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc(-c3ccccc3)cc3c1N2C1(C)CCCCC31C.

What is the InChIKey of 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene?

The InChIKey is NJXQMNDPVBIDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58BN3/c1-57(2,3)42-28-29-51-46(36-42)61(41-22-11-8-12-23-41)33-18-17-32-60(61,6)64(51)43-37-52-54-53(38-43)65-56-47(58(4)30-15-16-31-59(58,65)5)34-40(39-20-9-7-10-21-39)35-49(56)62(54)48-26-19-25-45-44-24-13-14-27-50(44)63(52)55(45)48/h7-14,19-29,34-38H,15-18,30-33H2,1-6H3.

What are the key properties of 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene?

16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene has a molecular weight of 843.97 g/mol, XLogP of 13.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-28-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaene is sourced from PubChem (CID 166014869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).