4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine

C58H42N4 — CID 136985342

IUPAC4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine
SMILESC1=CC2=C(C3=CCC(c4cccc5ccccc45)C=C3)N=C(N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4c3)NC2C=C1
InChIInChI=1S/C58H42N4/c1-3-19-44(20-4-1)61(58-59-54-28-13-11-26-51(54)57(60-58)41-32-30-40(31-33-41)48-27-15-18-39-16-7-9-23-47(39)48)46-36-42-17-8-10-24-49(42)52(38-46)43-34-35-56-53(37-43)50-25-12-14-29-55(50)62(56)45-21-5-2-6-22-45/h1-30,32-38,40,54H,31H2,(H,59,60)
InChIKeyOPPBSSCVMVUBQS-UHFFFAOYSA-N
MW795.00 g/mol
LogP14.27
Rot. Bonds6

About 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine

4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine (PubChem CID 136985342) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine.

Molecular Properties

Compound Name4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine
PubChem CID136985342
Molecular FormulaC58H42N4
Molecular Weight795.00 g/mol
Exact Mass794.34
IUPAC Name4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine
SMILESC1=CC2=C(C3=CCC(c4cccc5ccccc45)C=C3)N=C(N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4c3)NC2C=C1
InChIInChI=1S/C58H42N4/c1-3-19-44(20-4-1)61(58-59-54-28-13-11-26-51(54)57(60-58)41-32-30-40(31-33-41)48-27-15-18-39-16-7-9-23-47(39)48)46-36-42-17-8-10-24-49(42)52(38-46)43-34-35-56-53(37-43)50-25-12-14-29-55(50)62(56)45-21-5-2-6-22-45/h1-30,32-38,40,54H,31H2,(H,59,60)
InChIKeyOPPBSSCVMVUBQS-UHFFFAOYSA-N
XLogP14.27
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 514.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine with MolForge

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Related Compounds

N,N-diphenyl-4-[9-(4-phenyl-1,8a-dihydroquinazolin-2-yl)carbazol-3-yl]aniline
CID 136510195
N,N-diphenyl-4-[7-phenyl-10-(4-phenyl-1,8a-dihydroquinazolin-2-yl)benzo[c]carbazol-5-yl]aniline
CID 154968774
3-[4-(10-naphthalen-2-ylphenanthren-3-yl)cyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
CID 145156378
N,N,9-triphenyl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]carbazol-2-amine
CID 130241442
N-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-9-phenylcarbazol-3-yl]-N-naphthalen-1-yl-9-phenyl-6-(4-phenylcyclohexa-1,5-dien-1-yl)carbazol-3-amine
CID 163564194
N-phenyl-4-[4-(9-phenylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]cyclohexa-1,3-dien-1-yl]aniline
CID 166723421
N,4-diphenyl-N-[4-[8-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]aniline
CID 169016056
3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169
N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine
CID 167195798
3-N-[4-(4,4a-dihydronaphthalen-2-yl)naphthalen-2-yl]-1-N,1-N-diphenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine
CID 176588376
N-[3-[4-[6-[3-carbazol-9-yl-5-(N-naphthalen-2-yl-3-phenylanilino)phenyl]-9-phenylcarbazol-2-yl]carbazol-9-yl]-5-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 163954431
2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline
CID 167194962

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine?
The IUPAC name of 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine (CID 136985342) is 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine.
What is the SMILES notation for 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine?
The canonical SMILES for 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine is C1=CC2=C(C3=CCC(c4cccc5ccccc45)C=C3)N=C(N(c3ccccc3)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4c3)NC2C=C1.
What is the InChIKey of 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine?
The InChIKey is OPPBSSCVMVUBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4/c1-3-19-44(20-4-1)61(58-59-54-28-13-11-26-51(54)57(60-58)41-32-30-40(31-33-41)48-27-15-18-39-16-7-9-23-47(39)48)46-36-42-17-8-10-24-49(42)52(38-46)43-34-35-56-53(37-43)50-25-12-14-29-55(50)62(56)45-21-5-2-6-22-45/h1-30,32-38,40,54H,31H2,(H,59,60).
What are the key properties of 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine?
4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine has a molecular weight of 795.00 g/mol, XLogP of 14.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)naphthalen-2-yl]-1,8a-dihydroquinazolin-2-amine is sourced from PubChem (CID 136985342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).