3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole

C46H31N5 — CID 143224463

IUPAC3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole
SMILESC1=CC(c2nc(-c3ccc4c(c3)c3cc(-c5nc(-c6ccccc6)nc6ccccc56)ccc3n4-c3ccccc3)c3ccccc3n2)=CCC1
InChIInChI=1S/C46H31N5/c1-4-14-30(15-5-1)45-47-39-22-12-10-20-35(39)43(49-45)32-24-26-41-37(28-32)38-29-33(25-27-42(38)51(41)34-18-8-3-9-19-34)44-36-21-11-13-23-40(36)48-46(50-44)31-16-6-2-7-17-31/h1,3-6,8-29H,2,7H2
InChIKeyAHRRPDUBLGBQIW-UHFFFAOYSA-N
MW653.79 g/mol
LogP11.40
Rot. Bonds5

About 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole

3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole (PubChem CID 143224463) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole.

Molecular Properties

Compound Name3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole
PubChem CID143224463
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole
SMILESC1=CC(c2nc(-c3ccc4c(c3)c3cc(-c5nc(-c6ccccc6)nc6ccccc56)ccc3n4-c3ccccc3)c3ccccc3n2)=CCC1
InChIInChI=1S/C46H31N5/c1-4-14-30(15-5-1)45-47-39-22-12-10-20-35(39)43(49-45)32-24-26-41-37(28-32)38-29-33(25-27-42(38)51(41)34-18-8-3-9-19-34)44-36-21-11-13-23-40(36)48-46(50-44)31-16-6-2-7-17-31/h1,3-6,8-29H,2,7H2
InChIKeyAHRRPDUBLGBQIW-UHFFFAOYSA-N
XLogP11.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-4-(3-phenylphenyl)quinazoline
CID 142415982
3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 166701858
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
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-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067271
2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 153146709
3-[4-(4-carbazol-9-ylphenyl)quinazolin-2-yl]-9-phenylcarbazole
CID 146435061
3-[6-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 155401241
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
11-phenyl-3-(9-phenylcarbazol-3-yl)-12-[4-(4-phenylquinazolin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 67701976
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 67950891

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole?
The IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole (CID 143224463) is 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole.
What is the SMILES notation for 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole?
The canonical SMILES for 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole is C1=CC(c2nc(-c3ccc4c(c3)c3cc(-c5nc(-c6ccccc6)nc6ccccc56)ccc3n4-c3ccccc3)c3ccccc3n2)=CCC1.
What is the InChIKey of 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole?
The InChIKey is AHRRPDUBLGBQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-4-14-30(15-5-1)45-47-39-22-12-10-20-35(39)43(49-45)32-24-26-41-37(28-32)38-29-33(25-27-42(38)51(41)34-18-8-3-9-19-34)44-36-21-11-13-23-40(36)48-46(50-44)31-16-6-2-7-17-31/h1,3-6,8-29H,2,7H2.
What are the key properties of 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole?
3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole has a molecular weight of 653.79 g/mol, XLogP of 11.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)-9-phenyl-6-(2-phenylquinazolin-4-yl)carbazole is sourced from PubChem (CID 143224463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).