12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline

C33H20BrN — CID 141398118

IUPAC12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline
SMILESBrc1ccc2nc3c4ccccc4c4ccccc4c3c(-c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C33H20BrN/c34-24-18-19-30-29(20-24)31(23-16-14-22(15-17-23)21-8-2-1-3-9-21)32-27-12-6-4-10-25(27)26-11-5-7-13-28(26)33(32)35-30/h1-20H
InChIKeyKRWGHFNFNOOLSM-UHFFFAOYSA-N
MW510.43 g/mol
LogP9.79
Rot. Bonds2

About 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline

12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline (PubChem CID 141398118) has the molecular formula C33H20BrN and a molecular weight of 510.43 g/mol. Its IUPAC name is 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline.

Molecular Properties

Compound Name12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline
PubChem CID141398118
Molecular FormulaC33H20BrN
Molecular Weight510.43 g/mol
Exact Mass509.08
IUPAC Name12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline
SMILESBrc1ccc2nc3c4ccccc4c4ccccc4c3c(-c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C33H20BrN/c34-24-18-19-30-29(20-24)31(23-16-14-22(15-17-23)21-8-2-1-3-9-21)32-27-12-6-4-10-25(27)26-11-5-7-13-28(26)33(32)35-30/h1-20H
InChIKeyKRWGHFNFNOOLSM-UHFFFAOYSA-N
XLogP9.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene
CID 142683584
21-(4-bromophenyl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475345
2-bromo-9,10-diphenylanthracene
CID 22247163
11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene
CID 58151215
9-(7-bromonaphthalen-2-yl)-10-phenylanthracene
CID 134391865
9-[4-(3-bromophenyl)phenyl]-10-phenylanthracene
CID 86607954
15,26-diphenylhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 123175805
10-(4-bromophenyl)-2,9-diphenylanthracene
CID 130365947
4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine
CID 155140914
3,4-bis(4-bromophenyl)quinolin-2-amine
CID 166443638
7-bromo-1,2,3,4-tetrafluoro-9-(2,3,4,5,6-pentafluorophenyl)acridine
CID 56834787
6-bromo-2-[4-[10-[4-(6-bromoquinolin-2-yl)phenyl]anthracen-9-yl]phenyl]quinoline
CID 153328364

Frequently Asked Questions

What is the IUPAC name of 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline?
The IUPAC name of 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline (CID 141398118) is 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline.
What is the SMILES notation for 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline?
The canonical SMILES for 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline is Brc1ccc2nc3c4ccccc4c4ccccc4c3c(-c3ccc(-c4ccccc4)cc3)c2c1.
What is the InChIKey of 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline?
The InChIKey is KRWGHFNFNOOLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN/c34-24-18-19-30-29(20-24)31(23-16-14-22(15-17-23)21-8-2-1-3-9-21)32-27-12-6-4-10-25(27)26-11-5-7-13-28(26)33(32)35-30/h1-20H.
What are the key properties of 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline?
12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline has a molecular weight of 510.43 g/mol, XLogP of 9.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline is sourced from PubChem (CID 141398118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).