3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene

C46H26N4 — CID 130259668

About 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene

3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 130259668) has the molecular formula C46H26N4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene
• PubChem CID: 130259668
• Molecular Formula: C46H26N4
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.22
• IUPAC Name: 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7c8ccccc8ccc7c(c43)c56)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C46H26N4/c1-2-14-29(15-3-1)41-35-25-23-27-12-4-6-16-30(27)42(35)48-46(47-41)50-39-21-11-9-19-33(39)37-26-36-32-18-8-10-20-38(32)49-43-31-17-7-5-13-28(31)22-24-34(43)40(44(36)49)45(37)50/h1-26H
• InChIKey: HYUOUOHKOKQYPA-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 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene (CID 130259668) is 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7c8ccccc8ccc7c(c43)c56)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene?

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

What are the key properties of 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene?

3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-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 3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 130259668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).