N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine

C45H38N2 — CID 143144037

IUPACN-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine
SMILESC1=CCC=CC(N(C2=CCC=CC=C2)c2ccc(-c3ccc(-c4ccc(N(C5=CC6CC6C=C5)c5ccccc5)cc4)cc3)cc2)=C1
InChIInChI=1S/C45H38N2/c1-2-7-13-40(12-6-1)46(41-14-8-3-4-9-15-41)43-27-22-36(23-28-43)34-18-20-35(21-19-34)37-24-29-44(30-25-37)47(42-16-10-5-11-17-42)45-31-26-38-32-39(38)33-45/h1-3,5-6,8-31,33,38-39H,4,7,32H2
InChIKeyWKUNVRLEVDFDLW-UHFFFAOYSA-N
MW606.81 g/mol
LogP11.85
Rot. Bonds8

About N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine

N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine (PubChem CID 143144037) has the molecular formula C45H38N2 and a molecular weight of 606.81 g/mol. Its IUPAC name is N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine.

Molecular Properties

Compound NameN-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine
PubChem CID143144037
Molecular FormulaC45H38N2
Molecular Weight606.81 g/mol
Exact Mass606.30
IUPAC NameN-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine
SMILESC1=CCC=CC(N(C2=CCC=CC=C2)c2ccc(-c3ccc(-c4ccc(N(C5=CC6CC6C=C5)c5ccccc5)cc4)cc3)cc2)=C1
InChIInChI=1S/C45H38N2/c1-2-7-13-40(12-6-1)46(41-14-8-3-4-9-15-41)43-27-22-36(23-28-43)34-18-20-35(21-19-34)37-24-29-44(30-25-37)47(42-16-10-5-11-17-42)45-31-26-38-32-39(38)33-45/h1-3,5-6,8-31,33,38-39H,4,7,32H2
InChIKeyWKUNVRLEVDFDLW-UHFFFAOYSA-N
XLogP11.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine with MolForge

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Related Compounds

4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine
CID 166778176
N-methyl-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine;toluene
CID 144622736
N-cyclohepta-1,3,6-trien-1-yl-N-phenylhydroxylamine
CID 142912112
1-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-diphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]benzene-1,4-diamine
CID 71017943
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
N-cyclohepta-1,3,6-trien-1-yl-N,9-diphenyl-6-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 146625646
1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 129146041
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine
CID 134447783
4-(N-phenylanilino)cyclohexa-2,4-diene-1-carbaldehyde
CID 146953475
4-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118296562

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine?
The IUPAC name of N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine (CID 143144037) is N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine.
What is the SMILES notation for N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine?
The canonical SMILES for N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine is C1=CCC=CC(N(C2=CCC=CC=C2)c2ccc(-c3ccc(-c4ccc(N(C5=CC6CC6C=C5)c5ccccc5)cc4)cc3)cc2)=C1.
What is the InChIKey of N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine?
The InChIKey is WKUNVRLEVDFDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N2/c1-2-7-13-40(12-6-1)46(41-14-8-3-4-9-15-41)43-27-22-36(23-28-43)34-18-20-35(21-19-34)37-24-29-44(30-25-37)47(42-16-10-5-11-17-42)45-31-26-38-32-39(38)33-45/h1-3,5-6,8-31,33,38-39H,4,7,32H2.
What are the key properties of N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine?
N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine has a molecular weight of 606.81 g/mol, XLogP of 11.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine is sourced from PubChem (CID 143144037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).