2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline

C43H31N3 — CID 145108534

About 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline

2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline (PubChem CID 145108534) has the molecular formula C43H31N3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline.

Molecular Properties

• Compound Name: 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline
• PubChem CID: 145108534
• Molecular Formula: C43H31N3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.25
• IUPAC Name: 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline
• SMILES: Cc1cccc2c1N(c1ccccc1N)c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc1-c1ccccc1-2
• InChI: InChI=1S/C43H31N3/c1-28-12-11-18-35-32-15-5-6-16-33(32)36-26-29(23-25-41(36)46(43(28)35)42-21-10-8-19-38(42)44)30-22-24-40-37(27-30)34-17-7-9-20-39(34)45(40)31-13-3-2-4-14-31/h2-27H,44H2,1H3
• InChIKey: HEAKINQFNAEBOC-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 34.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline?

The IUPAC name of 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline (CID 145108534) is 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline.

What is the SMILES notation for 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline?

The canonical SMILES for 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline is Cc1cccc2c1N(c1ccccc1N)c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc1-c1ccccc1-2.

What is the InChIKey of 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline?

The InChIKey is HEAKINQFNAEBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3/c1-28-12-11-18-35-32-15-5-6-16-33(32)36-26-29(23-25-41(36)46(43(28)35)42-21-10-8-19-38(42)44)30-22-24-40-37(27-30)34-17-7-9-20-39(34)45(40)31-13-3-2-4-14-31/h2-27H,44H2,1H3.

What are the key properties of 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline?

2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline has a molecular weight of 589.74 g/mol, XLogP of 11.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[16-methyl-10-(9-phenylcarbazol-3-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]aniline is sourced from PubChem (CID 145108534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).