16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene

C55H46BN3 — CID 166014081

About 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene

16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene (PubChem CID 166014081) has the molecular formula C55H46BN3 and a molecular weight of 759.81 g/mol. Its IUPAC name is 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene.

Molecular Properties

• Compound Name: 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene
• PubChem CID: 166014081
• Molecular Formula: C55H46BN3
• Molecular Weight: 759.81 g/mol
• Exact Mass: 759.38
• IUPAC Name: 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene
• SMILES: CC12CCc3ccccc3C1(C)N(c1cc3c4c(c1)-n1c5ccccc5c5cccc(c51)B4c1cccc4c1N3C1(C)CCCCC41c1ccccc1)c1ccccc12
• InChI: InChI=1S/C55H46BN3/c1-52-32-29-35-17-7-9-22-40(35)54(52,3)58(46-28-12-10-23-41(46)52)37-33-47-49-48(34-37)59-51-42(55(36-18-5-4-6-19-36)31-14-13-30-53(55,59)2)24-16-26-44(51)56(49)43-25-15-21-39-38-20-8-11-27-45(38)57(47)50(39)43/h4-12,15-28,33-34H,13-14,29-32H2,1-3H3
• InChIKey: NAKJMKPSIMBGIQ-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.81
LogP ≤ 5	10.97
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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene?

The IUPAC name of 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene (CID 166014081) is 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene.

What is the SMILES notation for 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene?

The canonical SMILES for 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene is CC12CCc3ccccc3C1(C)N(c1cc3c4c(c1)-n1c5ccccc5c5cccc(c51)B4c1cccc4c1N3C1(C)CCCCC41c1ccccc1)c1ccccc12.

What is the InChIKey of 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene?

The InChIKey is NAKJMKPSIMBGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46BN3/c1-52-32-29-35-17-7-9-22-40(35)54(52,3)58(46-28-12-10-23-41(46)52)37-33-47-49-48(34-37)59-51-42(55(36-18-5-4-6-19-36)31-14-13-30-53(55,59)2)24-16-26-44(51)56(49)43-25-15-21-39-38-20-8-11-27-45(38)57(47)50(39)43/h4-12,15-28,33-34H,13-14,29-32H2,1-3H3.

What are the key properties of 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene?

16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene has a molecular weight of 759.81 g/mol, XLogP of 10.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-20-methyl-25-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),15,17,26,28,30(32)-dodecaene is sourced from PubChem (CID 166014081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).