17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile

C51H30N8 — CID 122546214

About 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile

17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile (PubChem CID 122546214) has the molecular formula C51H30N8 and a molecular weight of 754.86 g/mol. Its IUPAC name is 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile.

Molecular Properties

• Compound Name: 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile
• PubChem CID: 122546214
• Molecular Formula: C51H30N8
• Molecular Weight: 754.86 g/mol
• Exact Mass: 754.26
• IUPAC Name: 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile
• SMILES: N#Cc1ccc2c(c1)n1c3ccccc3nc1n(-c1ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1)c1nc3ccccc3n21
• InChI: InChI=1S/C51H30N8/c52-31-32-21-27-48-49(29-32)59-47-20-10-5-15-41(47)54-51(59)57(50-53-40-14-4-9-19-46(40)58(48)50)34-24-22-33(23-25-34)55-44-18-8-3-13-38(44)39-30-35(26-28-45(39)55)56-42-16-6-1-11-36(42)37-12-2-7-17-43(37)56/h1-30H
• InChIKey: SHKZLMWIHXBQDJ-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 73.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.86
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The IUPAC name of 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile (CID 122546214) is 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile.

What is the SMILES notation for 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The canonical SMILES for 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile is N#Cc1ccc2c(c1)n1c3ccccc3nc1n(-c1ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1)c1nc3ccccc3n21.

What is the InChIKey of 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The InChIKey is SHKZLMWIHXBQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N8/c52-31-32-21-27-48-49(29-32)59-47-20-10-5-15-41(47)54-51(59)57(50-53-40-14-4-9-19-46(40)58(48)50)34-24-22-33(23-25-34)55-44-18-8-3-13-38(44)39-30-35(26-28-45(39)55)56-42-16-6-1-11-36(42)37-12-2-7-17-43(37)56/h1-30H.

What are the key properties of 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile has a molecular weight of 754.86 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile is sourced from PubChem (CID 122546214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).