21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene

C46H26N4 — CID 130259061

About 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene

21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene (PubChem CID 130259061) has the molecular formula C46H26N4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene
• PubChem CID: 130259061
• Molecular Formula: C46H26N4
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.22
• IUPAC Name: 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4cc5c6cc7ccccc7cc6n6c7ccccc7c(c43)c56)nc3ccc4ccccc4c23)cc1
• InChI: InChI=1S/C46H26N4/c1-2-13-28(14-3-1)43-41-31-17-7-6-12-27(31)22-23-37(41)47-46(48-43)50-38-20-10-8-18-32(38)35-26-36-34-24-29-15-4-5-16-30(29)25-40(34)49-39-21-11-9-19-33(39)42(44(36)49)45(35)50/h1-26H
• InChIKey: WZDSFZNYCNSGLR-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene?

The IUPAC name of 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene (CID 130259061) is 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene.

What is the SMILES notation for 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene?

The canonical SMILES for 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4cc5c6cc7ccccc7cc6n6c7ccccc7c(c43)c56)nc3ccc4ccccc4c23)cc1.

What is the InChIKey of 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene?

The InChIKey is WZDSFZNYCNSGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4/c1-2-13-28(14-3-1)43-41-31-17-7-6-12-27(31)22-23-37(41)47-46(48-43)50-38-20-10-8-18-32(38)35-26-36-34-24-29-15-4-5-16-30(29)25-40(34)49-39-21-11-9-19-33(39)42(44(36)49)45(35)50/h1-26H.

What are the key properties of 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene?

21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene has a molecular weight of 634.74 g/mol, XLogP of 11.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene is sourced from PubChem (CID 130259061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).