28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene

C54H31N5 — CID 130258478

About 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene

28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene (PubChem CID 130258478) has the molecular formula C54H31N5 and a molecular weight of 749.88 g/mol. Its IUPAC name is 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene
• PubChem CID: 130258478
• Molecular Formula: C54H31N5
• Molecular Weight: 749.88 g/mol
• Exact Mass: 749.26
• IUPAC Name: 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4nnc(-n5c6ccccc6c6cc7c8ccccc8n8c9ccc%10ccccc%10c9c(c65)c78)c5ccccc45)ccc32)cc1
• InChI: InChI=1S/C54H31N5/c1-2-15-34(16-3-1)57-44-23-11-8-18-36(44)41-30-33(27-28-47(41)57)51-39-21-6-7-22-40(39)54(56-55-51)59-46-25-13-10-20-38(46)43-31-42-37-19-9-12-24-45(37)58-48-29-26-32-14-4-5-17-35(32)49(48)50(52(42)58)53(43)59/h1-31H
• InChIKey: WWILUGTXVOPHMO-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 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene?

The IUPAC name of 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene (CID 130258478) is 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene.

What is the SMILES notation for 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene?

The canonical SMILES for 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene is c1ccc(-n2c3ccccc3c3cc(-c4nnc(-n5c6ccccc6c6cc7c8ccccc8n8c9ccc%10ccccc%10c9c(c65)c78)c5ccccc45)ccc32)cc1.

What is the InChIKey of 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene?

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

What are the key properties of 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene?

28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-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 28-[4-(9-phenylcarbazol-3-yl)phthalazin-1-yl]-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene is sourced from PubChem (CID 130258478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).