16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene

C53H49BN2 — CID 166013587

About 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene

16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene (PubChem CID 166013587) has the molecular formula C53H49BN2 and a molecular weight of 724.80 g/mol. Its IUPAC name is 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene.

Molecular Properties

• Compound Name: 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene
• PubChem CID: 166013587
• Molecular Formula: C53H49BN2
• Molecular Weight: 724.80 g/mol
• Exact Mass: 724.40
• IUPAC Name: 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene
• SMILES: CC12CCCCC1(C)C1c3cc(N4c5ccc(-c6ccccc6)cc5C5(C)CCCCC45C)cc4c3B(c3cccc2c31)c1cccc2c3ccccc3n-4c12
• InChI: InChI=1S/C53H49BN2/c1-50-26-10-11-28-52(50,3)47-38-31-35(56-44-25-24-34(33-16-6-5-7-17-33)30-40(44)51(2)27-12-13-29-53(51,56)4)32-45-48(38)54(41-21-15-20-39(50)46(41)47)42-22-14-19-37-36-18-8-9-23-43(36)55(45)49(37)42/h5-9,14-25,30-32,47H,10-13,26-29H2,1-4H3
• InChIKey: QLFWPDCCQCAUPW-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.80
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene?

The IUPAC name of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene (CID 166013587) is 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene.

What is the SMILES notation for 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene?

The canonical SMILES for 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene is CC12CCCCC1(C)C1c3cc(N4c5ccc(-c6ccccc6)cc5C5(C)CCCCC45C)cc4c3B(c3cccc2c31)c1cccc2c3ccccc3n-4c12.

What is the InChIKey of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene?

The InChIKey is QLFWPDCCQCAUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49BN2/c1-50-26-10-11-28-52(50,3)47-38-31-35(56-44-25-24-34(33-16-6-5-7-17-33)30-40(44)51(2)27-12-13-29-53(51,56)4)32-45-48(38)54(41-21-15-20-39(50)46(41)47)42-22-14-19-37-36-18-8-9-23-43(36)55(45)49(37)42/h5-9,14-25,30-32,47H,10-13,26-29H2,1-4H3.

What are the key properties of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene?

16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene has a molecular weight of 724.80 g/mol, XLogP of 11.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25-dimethyl-13-aza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),26,28,30(32)-dodecaene is sourced from PubChem (CID 166013587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).