9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

C48H29N5 — CID 139575308

About 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 139575308) has the molecular formula C48H29N5 and a molecular weight of 675.80 g/mol. Its IUPAC name is 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 139575308
• Molecular Formula: C48H29N5
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.24
• IUPAC Name: 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-n3c4cccnc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c2)c1
• InChI: InChI=1S/C48H29N5/c49-30-31-22-24-43-40(27-31)38-18-5-6-19-41(38)51(43)35-15-8-11-32(28-35)33-12-9-16-36(29-33)52-44-25-23-39-37-17-4-7-20-42(37)53(34-13-2-1-3-14-34)48(39)46(44)47-45(52)21-10-26-50-47/h1-29H
• InChIKey: WNMNOGNRFQYOIB-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 51.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 139575308) is 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-n3c4cccnc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c2)c1.

What is the InChIKey of 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is WNMNOGNRFQYOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5/c49-30-31-22-24-43-40(27-31)38-18-5-6-19-41(38)51(43)35-15-8-11-32(28-35)33-12-9-16-36(29-33)52-44-25-23-39-37-17-4-7-20-42(37)53(34-13-2-1-3-14-34)48(39)46(44)47-45(52)21-10-26-50-47/h1-29H.

What are the key properties of 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?

9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 675.80 g/mol, XLogP of 11.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(20-phenyl-4,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 139575308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).