10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C46H49BN2 — CID 174008284

About 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 174008284) has the molecular formula C46H49BN2 and a molecular weight of 640.72 g/mol. Its IUPAC name is 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 174008284
• Molecular Formula: C46H49BN2
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.40
• IUPAC Name: 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• SMILES: CC(C)(C)c1ccccc1N1c2cc(N3c4ccccc4C4(C)CCCCC34C)cc3c2B(c2ccccc2-3)c2cccc(C(C)(C)C)c21
• InChI: InChI=1S/C46H49BN2/c1-43(2,3)33-19-10-13-24-38(33)48-40-29-30(49-39-25-14-11-20-34(39)45(7)26-15-16-27-46(45,49)8)28-32-31-18-9-12-22-36(31)47(41(32)40)37-23-17-21-35(42(37)48)44(4,5)6/h9-14,17-25,28-29H,15-16,26-27H2,1-8H3
• InChIKey: QRQZHGLZPKTRQE-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	10.30
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 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 174008284) is 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is CC(C)(C)c1ccccc1N1c2cc(N3c4ccccc4C4(C)CCCCC34C)cc3c2B(c2ccccc2-3)c2cccc(C(C)(C)C)c21.

What is the InChIKey of 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is QRQZHGLZPKTRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49BN2/c1-43(2,3)33-19-10-13-24-38(33)48-40-29-30(49-39-25-14-11-20-34(39)45(7)26-15-16-27-46(45,49)8)28-32-31-18-9-12-22-36(31)47(41(32)40)37-23-17-21-35(42(37)48)44(4,5)6/h9-14,17-25,28-29H,15-16,26-27H2,1-8H3.

What are the key properties of 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 640.72 g/mol, XLogP of 10.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-15-tert-butyl-13-(2-tert-butylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 174008284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).