7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole

C49H32N4 — CID 145167196

About 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole

7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole (PubChem CID 145167196) has the molecular formula C49H32N4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole.

Molecular Properties

• Compound Name: 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole
• PubChem CID: 145167196
• Molecular Formula: C49H32N4
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.26
• IUPAC Name: 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole
• SMILES: Cc1ccc2c(c1)c1c3ccccc3ccc1n2-c1cc2c(cn1)-c1ccnc3cccc-2c13.c1ccc(-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C31H19N3.C18H13N/c1-18-9-11-27-24(15-18)31-20-6-3-2-5-19(20)10-12-28(31)34(27)29-16-23-21-7-4-8-26-30(21)22(13-14-32-26)25(23)17-33-29;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h2-17H,1H3;1-13H
• InChIKey: SMELMSAPVHMIMT-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole?

The IUPAC name of 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole (CID 145167196) is 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole.

What is the SMILES notation for 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole?

The canonical SMILES for 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole is Cc1ccc2c(c1)c1c3ccccc3ccc1n2-c1cc2c(cn1)-c1ccnc3cccc-2c13.c1ccc(-n2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole?

The InChIKey is SMELMSAPVHMIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3.C18H13N/c1-18-9-11-27-24(15-18)31-20-6-3-2-5-19(20)10-12-28(31)34(27)29-16-23-21-7-4-8-26-30(21)22(13-14-32-26)25(23)17-33-29;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h2-17H,1H3;1-13H.

What are the key properties of 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole?

7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole has a molecular weight of 676.82 g/mol, XLogP of 12.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-12-yl)-10-methylbenzo[c]carbazole;9-phenylcarbazole is sourced from PubChem (CID 145167196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).