9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine

C49H39N3O — CID 130250529

IUPAC9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine
SMILESCc1ccc(N(c2ccc(C3=CC=CCC3)cc2)c2ccc3c4ccccc4n(-c4ccc(N5c6ccccc6OC6C=CC=CC65)cc4)c3c2)cc1
InChIInChI=1S/C49H39N3O/c1-34-19-23-37(24-20-34)50(38-25-21-36(22-26-38)35-11-3-2-4-12-35)41-31-32-43-42-13-5-6-14-44(42)51(47(43)33-41)39-27-29-40(30-28-39)52-45-15-7-9-17-48(45)53-49-18-10-8-16-46(49)52/h2-3,5-11,13-33,45,48H,4,12H2,1H3
InChIKeyGDUZOZDOYTUZLM-UHFFFAOYSA-N
MW685.87 g/mol
LogP12.69
Rot. Bonds6

About 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine

9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine (PubChem CID 130250529) has the molecular formula C49H39N3O and a molecular weight of 685.87 g/mol. Its IUPAC name is 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine.

Molecular Properties

Compound Name9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine
PubChem CID130250529
Molecular FormulaC49H39N3O
Molecular Weight685.87 g/mol
Exact Mass685.31
IUPAC Name9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine
SMILESCc1ccc(N(c2ccc(C3=CC=CCC3)cc2)c2ccc3c4ccccc4n(-c4ccc(N5c6ccccc6OC6C=CC=CC65)cc4)c3c2)cc1
InChIInChI=1S/C49H39N3O/c1-34-19-23-37(24-20-34)50(38-25-21-36(22-26-38)35-11-3-2-4-12-35)41-31-32-43-42-13-5-6-14-44(42)51(47(43)33-41)39-27-29-40(30-28-39)52-45-15-7-9-17-48(45)53-49-18-10-8-16-46(49)52/h2-3,5-11,13-33,45,48H,4,12H2,1H3
InChIKeyGDUZOZDOYTUZLM-UHFFFAOYSA-N
XLogP12.69
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
3-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-9-(4-cyclohexa-1,3-dien-1-ylphenyl)carbazole
CID 146359999
9-(4-fluorophenyl)-N-[4-[4-(N-[9-(4-fluorophenyl)carbazol-2-yl]-4-methylanilino)phenyl]phenyl]-N-phenylcarbazol-2-amine
CID 176642990
N-cyclohexa-1,3-dien-1-yl-9-phenyl-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 71016335
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 70821591
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
N-[4-(7a,11a-dihydronaphtho[2,1-b][1]benzofuran-3-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 170126005
4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline;N,N,9-tris(4-phenylphenyl)carbazol-2-amine
CID 159022204
9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)carbazol-2-amine
CID 145377441
N-(4-methylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 153303724
9-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)carbazol-2-amine
CID 118155144

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine?
The IUPAC name of 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine (CID 130250529) is 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine.
What is the SMILES notation for 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine?
The canonical SMILES for 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine is Cc1ccc(N(c2ccc(C3=CC=CCC3)cc2)c2ccc3c4ccccc4n(-c4ccc(N5c6ccccc6OC6C=CC=CC65)cc4)c3c2)cc1.
What is the InChIKey of 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine?
The InChIKey is GDUZOZDOYTUZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3O/c1-34-19-23-37(24-20-34)50(38-25-21-36(22-26-38)35-11-3-2-4-12-35)41-31-32-43-42-13-5-6-14-44(42)51(47(43)33-41)39-27-29-40(30-28-39)52-45-15-7-9-17-48(45)53-49-18-10-8-16-46(49)52/h2-3,5-11,13-33,45,48H,4,12H2,1H3.
What are the key properties of 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine?
9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine has a molecular weight of 685.87 g/mol, XLogP of 12.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine is sourced from PubChem (CID 130250529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).