2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline

C50H34N2 — CID 144968778

IUPAC2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline
SMILESC1=CC(c2cc(-c3nc(-c4ccccc4)c4ccc5ccccc5c4n3)cc(-c3cc4ccccc4c4ccccc34)c2)CC=C1c1ccccc1
InChIInChI=1S/C50H34N2/c1-3-13-33(14-4-1)34-23-25-35(26-24-34)39-29-40(47-32-38-18-8-9-19-42(38)44-21-11-12-22-45(44)47)31-41(30-39)50-51-48(37-16-5-2-6-17-37)46-28-27-36-15-7-10-20-43(36)49(46)52-50/h1-25,27-32,35H,26H2
InChIKeyMMUHXRRXKXATDI-UHFFFAOYSA-N
MW662.84 g/mol
LogP13.22
Rot. Bonds5

About 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline

2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline (PubChem CID 144968778) has the molecular formula C50H34N2 and a molecular weight of 662.84 g/mol. Its IUPAC name is 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline.

Molecular Properties

Compound Name2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline
PubChem CID144968778
Molecular FormulaC50H34N2
Molecular Weight662.84 g/mol
Exact Mass662.27
IUPAC Name2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline
SMILESC1=CC(c2cc(-c3nc(-c4ccccc4)c4ccc5ccccc5c4n3)cc(-c3cc4ccccc4c4ccccc34)c2)CC=C1c1ccccc1
InChIInChI=1S/C50H34N2/c1-3-13-33(14-4-1)34-23-25-35(26-24-34)39-29-40(47-32-38-18-8-9-19-42(38)44-21-11-12-22-45(44)47)31-41(30-39)50-51-48(37-16-5-2-6-17-37)46-28-27-36-15-7-10-20-43(36)49(46)52-50/h1-25,27-32,35H,26H2
InChIKeyMMUHXRRXKXATDI-UHFFFAOYSA-N
XLogP13.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-[4-(6-phenylbenzo[k]phenanthridin-8-yl)cyclohexa-1,5-dien-1-yl]-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 129176230
3-[4-(10-naphthalen-2-ylphenanthren-3-yl)cyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
CID 145156378
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 129044308
2-(4-chlorophenyl)-4-phenylbenzo[h]quinazoline
CID 163453888
4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline
CID 170652852
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
4-phenyl-2-[2-(4-phenylbenzo[h]quinazolin-2-yl)-4-pyridinyl]benzo[h]quinazoline
CID 122488950
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 130355580
6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine
CID 155249489
3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129075904
2-naphthalen-2-yl-9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenylbenzo[h]quinazoline
CID 155364610

Frequently Asked Questions

What is the IUPAC name of 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline?
The IUPAC name of 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline (CID 144968778) is 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline.
What is the SMILES notation for 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline?
The canonical SMILES for 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline is C1=CC(c2cc(-c3nc(-c4ccccc4)c4ccc5ccccc5c4n3)cc(-c3cc4ccccc4c4ccccc34)c2)CC=C1c1ccccc1.
What is the InChIKey of 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline?
The InChIKey is MMUHXRRXKXATDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2/c1-3-13-33(14-4-1)34-23-25-35(26-24-34)39-29-40(47-32-38-18-8-9-19-42(38)44-21-11-12-22-45(44)47)31-41(30-39)50-51-48(37-16-5-2-6-17-37)46-28-27-36-15-7-10-20-43(36)49(46)52-50/h1-25,27-32,35H,26H2.
What are the key properties of 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline?
2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline has a molecular weight of 662.84 g/mol, XLogP of 13.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenanthren-9-yl-5-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4-phenylbenzo[h]quinazoline is sourced from PubChem (CID 144968778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).