3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline

C47H30N2 — CID 155465505

IUPAC3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline
SMILESc1ccc(-c2nc(-c3ccc4cc5c(cc4c3)-c3ccccc3C5(c3ccccc3)c3ccccc3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C47H30N2/c1-4-15-32(16-5-1)45-44-38-21-11-10-14-31(38)26-27-43(44)48-46(49-45)34-25-24-33-30-42-40(29-35(33)28-34)39-22-12-13-23-41(39)47(42,36-17-6-2-7-18-36)37-19-8-3-9-20-37/h1-30H
InChIKeyNTSHNSXLSKKUPJ-UHFFFAOYSA-N
MW622.77 g/mol
LogP11.63
Rot. Bonds4

About 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline

3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline (PubChem CID 155465505) has the molecular formula C47H30N2 and a molecular weight of 622.77 g/mol. Its IUPAC name is 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline.

Molecular Properties

Compound Name3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline
PubChem CID155465505
Molecular FormulaC47H30N2
Molecular Weight622.77 g/mol
Exact Mass622.24
IUPAC Name3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline
SMILESc1ccc(-c2nc(-c3ccc4cc5c(cc4c3)-c3ccccc3C5(c3ccccc3)c3ccccc3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C47H30N2/c1-4-15-32(16-5-1)45-44-38-21-11-10-14-31(38)26-27-43(44)48-46(49-45)34-25-24-33-30-42-40(29-35(33)28-34)39-22-12-13-23-41(39)47(42,36-17-6-2-7-18-36)37-19-8-3-9-20-37/h1-30H
InChIKeyNTSHNSXLSKKUPJ-UHFFFAOYSA-N
XLogP11.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 511.63
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

3-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-1-phenylbenzo[f]quinazoline
CID 155465595
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 155465716
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-3-phenylbenzo[f]quinoxaline
CID 155465596
4-(4-phenylphenyl)-2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylquinazoline
CID 140962173
3-[3-(11,11-diphenylbenzo[b]fluoren-7-yl)phenyl]-2-phenylbenzo[f]quinoxaline
CID 155465522
3-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-1-phenylbenzo[f]quinazoline
CID 146581692
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155465469
6-(11,11-diphenylbenzo[b]fluoren-6-yl)-2,4-diphenylquinazoline
CID 154589173
4-(4-phenylphenyl)-2-[17'-[3-(2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylquinazolin-4-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-7'-yl]quinazoline
CID 137494857
2-(11,11-dimethylbenzo[b]fluoren-8-yl)-3-phenylbenzo[f]quinoxaline;3-(11,11-diphenylbenzo[b]fluoren-8-yl)-2-phenylbenzo[f]quinoxaline;2-(11,11-diphenylbenzo[b]fluoren-8-yl)-3-phenylquinoxaline
CID 161218140
4-(4-naphthalen-2-ylphenyl)-2-[7-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-9,9-diphenylfluoren-2-yl]quinazoline
CID 144856654
2-[3-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)quinazoline
CID 130375099

Frequently Asked Questions

What is the IUPAC name of 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline?
The IUPAC name of 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline (CID 155465505) is 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline.
What is the SMILES notation for 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline?
The canonical SMILES for 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline is c1ccc(-c2nc(-c3ccc4cc5c(cc4c3)-c3ccccc3C5(c3ccccc3)c3ccccc3)nc3ccc4ccccc4c23)cc1.
What is the InChIKey of 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline?
The InChIKey is NTSHNSXLSKKUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2/c1-4-15-32(16-5-1)45-44-38-21-11-10-14-31(38)26-27-43(44)48-46(49-45)34-25-24-33-30-42-40(29-35(33)28-34)39-22-12-13-23-41(39)47(42,36-17-6-2-7-18-36)37-19-8-3-9-20-37/h1-30H.
What are the key properties of 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline?
3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline has a molecular weight of 622.77 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11,11-diphenylbenzo[b]fluoren-7-yl)-1-phenylbenzo[f]quinazoline is sourced from PubChem (CID 155465505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).