9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene

C54H31N5 — CID 130258979

About 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene

9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene (PubChem CID 130258979) has the molecular formula C54H31N5 and a molecular weight of 749.88 g/mol. Its IUPAC name is 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
• PubChem CID: 130258979
• Molecular Formula: C54H31N5
• Molecular Weight: 749.88 g/mol
• Exact Mass: 749.26
• IUPAC Name: 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-c4nnc(-n5c6ccccc6c6c7c8cc9ccccc9cc8n8c9ccccc9c(cc65)c78)c5ccccc45)cc32)cc1
• InChI: InChI=1S/C54H31N5/c1-2-16-35(17-3-1)57-44-23-11-8-18-36(44)38-27-26-34(30-47(38)57)52-39-20-6-7-21-40(39)54(56-55-52)59-46-25-13-10-22-41(46)50-49(59)31-42-37-19-9-12-24-45(37)58-48-29-33-15-5-4-14-32(33)28-43(48)51(50)53(42)58/h1-31H
• InChIKey: IOXLSSOLNICFKC-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 40.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.88
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

The IUPAC name of 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene (CID 130258979) is 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

The canonical SMILES for 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene is c1ccc(-n2c3ccccc3c3ccc(-c4nnc(-n5c6ccccc6c6c7c8cc9ccccc9cc8n8c9ccccc9c(cc65)c78)c5ccccc45)cc32)cc1.

What is the InChIKey of 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

The InChIKey is IOXLSSOLNICFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5/c1-2-16-35(17-3-1)57-44-23-11-8-18-36(44)38-27-26-34(30-47(38)57)52-39-20-6-7-21-40(39)54(56-55-52)59-46-25-13-10-22-41(46)50-49(59)31-42-37-19-9-12-24-45(37)58-48-29-33-15-5-4-14-32(33)28-43(48)51(50)53(42)58/h1-31H.

What are the key properties of 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene has a molecular weight of 749.88 g/mol, XLogP of 13.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 130258979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).