5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole

C44H27N3 — CID 139362117

IUPAC5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
SMILESc1cc(-c2nc(-c3cc4ccccc4c4ccccc34)c3ccccc3n2)cc(-n2c3ccccc3c3cc4ccccc4cc32)c1
InChIInChI=1S/C44H27N3/c1-2-13-29-27-42-38(25-28(29)12-1)36-20-8-10-23-41(36)47(42)32-16-11-15-31(24-32)44-45-40-22-9-7-21-37(40)43(46-44)39-26-30-14-3-4-17-33(30)34-18-5-6-19-35(34)39/h1-27H
InChIKeyJHZPHBDBVFEGSB-UHFFFAOYSA-N
MW597.72 g/mol
LogP11.52
Rot. Bonds3

About 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole

5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole (PubChem CID 139362117) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
PubChem CID139362117
Molecular FormulaC44H27N3
Molecular Weight597.72 g/mol
Exact Mass597.22
IUPAC Name5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
SMILESc1cc(-c2nc(-c3cc4ccccc4c4ccccc34)c3ccccc3n2)cc(-n2c3ccccc3c3cc4ccccc4cc32)c1
InChIInChI=1S/C44H27N3/c1-2-13-29-27-42-38(25-28(29)12-1)36-20-8-10-23-41(36)47(42)32-16-11-15-31(24-32)44-45-40-22-9-7-21-37(40)43(46-44)39-26-30-14-3-4-17-33(30)34-18-5-6-19-35(34)39/h1-27H
InChIKeyJHZPHBDBVFEGSB-UHFFFAOYSA-N
XLogP11.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzo[b]carbazol-5-yl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 146375622
12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 139362039
5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 139362132
2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155477424
2-benzo[a]carbazol-11-yl-5-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 146375421
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[3-[2-[3-[3-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-9-yl]phenyl]quinazolin-4-yl]phenyl]carbazol-3-yl]carbazole
CID 122677106
3-(9-phenylcarbazol-3-yl)-9-[3-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-2-yl]phenyl]carbazole
CID 121444205
3-(9-phenylcarbazol-2-yl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129276
5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 139342074
3-phenyl-9-[3-[4-(4-phenylnaphthalen-1-yl)quinazolin-2-yl]phenyl]pyrrolo[3,2-b]carbazole
CID 90062831
5-[3-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621945
11-naphthalen-2-yl-5-[3-(4-phenylquinazolin-2-yl)phenyl]indolo[3,2-b]carbazole;5-(3-phenylphenyl)-11-[3-(4-phenylquinazolin-2-yl)phenyl]indolo[3,2-b]carbazole;5-phenyl-11-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]indolo[3,2-b]carbazole
CID 160949028

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole?
The IUPAC name of 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole (CID 139362117) is 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole.
What is the SMILES notation for 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole?
The canonical SMILES for 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole is c1cc(-c2nc(-c3cc4ccccc4c4ccccc34)c3ccccc3n2)cc(-n2c3ccccc3c3cc4ccccc4cc32)c1.
What is the InChIKey of 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole?
The InChIKey is JHZPHBDBVFEGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-2-13-29-27-42-38(25-28(29)12-1)36-20-8-10-23-41(36)47(42)32-16-11-15-31(24-32)44-45-40-22-9-7-21-37(40)43(46-44)39-26-30-14-3-4-17-33(30)34-18-5-6-19-35(34)39/h1-27H.
What are the key properties of 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole?
5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole has a molecular weight of 597.72 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 139362117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).