21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene

About 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene

21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene (PubChem CID 130258749) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name	21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene
PubChem CID	130258749
Molecular Formula	C52H30N4
Molecular Weight	710.84 g/mol
Exact Mass	710.25
IUPAC Name	21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene
SMILES	c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n7c8ccccc8c(c54)c67)nc4c3ccc3ccccc34)cc2)cc1
InChI	InChI=1S/C52H30N4/c1-2-12-31(13-3-1)32-22-24-35(25-23-32)48-40-28-26-34-15-5-7-17-37(34)49(40)54-52(53-48)56-43-20-10-8-18-38(43)41-30-42-46-36-16-6-4-14-33(36)27-29-45(46)55-44-21-11-9-19-39(44)47(50(41)56)51(42)55/h1-30H
InChIKey	DGTQMVQNQNSHBP-UHFFFAOYSA-N
XLogP	13.52
TPSA	35.12 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene?

The IUPAC name of 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene (CID 130258749) is 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene.

What is the SMILES notation for 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene?

The canonical SMILES for 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n7c8ccccc8c(c54)c67)nc4c3ccc3ccccc34)cc2)cc1.

What is the InChIKey of 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene?

The InChIKey is DGTQMVQNQNSHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c1-2-12-31(13-3-1)32-22-24-35(25-23-32)48-40-28-26-34-15-5-7-17-37(34)49(40)54-52(53-48)56-43-20-10-8-18-38(43)41-30-42-46-36-16-6-4-14-33(36)27-29-45(46)55-44-21-11-9-19-39(44)47(50(41)56)51(42)55/h1-30H.

What are the key properties of 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene?

21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene has a molecular weight of 710.84 g/mol, XLogP of 13.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene is sourced from PubChem (CID 130258749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).