10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C41H39BN2 — CID 174008085

About 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 174008085) has the molecular formula C41H39BN2 and a molecular weight of 570.59 g/mol. Its IUPAC name is 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 174008085
• Molecular Formula: C41H39BN2
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.32
• IUPAC Name: 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• SMILES: Cc1cccc(N2c3cc(C)ccc3B3c4ccc(C)cc4-c4cc(N5c6ccccc6C6(C)CCCCC56C)cc2c43)c1
• InChI: InChI=1S/C41H39BN2/c1-26-11-10-12-29(21-26)43-37-23-28(3)16-18-35(37)42-34-17-15-27(2)22-31(34)32-24-30(25-38(43)39(32)42)44-36-14-7-6-13-33(36)40(4)19-8-9-20-41(40,44)5/h6-7,10-18,21-25H,8-9,19-20H2,1-5H3
• InChIKey: UYELSQURERKGHM-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	8.63
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)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 174008085) is 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(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)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is Cc1cccc(N2c3cc(C)ccc3B3c4ccc(C)cc4-c4cc(N5c6ccccc6C6(C)CCCCC56C)cc2c43)c1.

What is the InChIKey of 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is UYELSQURERKGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39BN2/c1-26-11-10-12-29(21-26)43-37-23-28(3)16-18-35(37)42-34-17-15-27(2)22-31(34)32-24-30(25-38(43)39(32)42)44-36-14-7-6-13-33(36)40(4)19-8-9-20-41(40,44)5/h6-7,10-18,21-25H,8-9,19-20H2,1-5H3.

What are the key properties of 10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 570.59 g/mol, XLogP of 8.63, 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)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 174008085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).