N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline

C45H37N5 — CID 143825116

IUPACN-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline
SMILESC=Cc1c(/C=C\C)n(-c2ccc(N(C3=CCCC=C3)c3ccc(-c4nnc(-c5ccccc5)n4-c4ccccc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C45H37N5/c1-3-16-42-40(4-2)41-23-14-15-24-43(41)49(42)39-31-29-38(30-32-39)48(35-19-10-6-11-20-35)37-27-25-34(26-28-37)45-47-46-44(33-17-8-5-9-18-33)50(45)36-21-12-7-13-22-36/h3-5,7-10,12-32H,2,6,11H2,1H3/b16-3-
InChIKeyDPNULYMMHNHNQW-XFQLMFQHSA-N
MW647.83 g/mol
LogP11.59
Rot. Bonds9

About N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline

N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline (PubChem CID 143825116) has the molecular formula C45H37N5 and a molecular weight of 647.83 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline
PubChem CID143825116
Molecular FormulaC45H37N5
Molecular Weight647.83 g/mol
Exact Mass647.30
IUPAC NameN-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline
SMILESC=Cc1c(/C=C\C)n(-c2ccc(N(C3=CCCC=C3)c3ccc(-c4nnc(-c5ccccc5)n4-c4ccccc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C45H37N5/c1-3-16-42-40(4-2)41-23-14-15-24-43(41)49(42)39-31-29-38(30-32-39)48(35-19-10-6-11-20-35)37-27-25-34(26-28-37)45-47-46-44(33-17-8-5-9-18-33)50(45)36-21-12-7-13-22-36/h3-5,7-10,12-32H,2,6,11H2,1H3/b16-3-
InChIKeyDPNULYMMHNHNQW-XFQLMFQHSA-N
XLogP11.59
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline with MolForge

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Related Compounds

N-[4-(8H-cyclohepta[b]indol-5-yl)phenyl]-N-cyclohexa-1,5-dien-1-yl-4-[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1,2,4-triazol-3-yl]aniline
CID 143825122
CID 157105979
CID 157105979
N-[4-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]phenyl]-N,4-diphenylaniline
CID 170106811
4-N-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 137384769
N-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]phenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-(4-phenylphenyl)carbazol-3-amine
CID 143613350
9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole
CID 174303299
3-ethenyl-1-[4-(4-methyl-10-phenyl-3,4-dihydroanthracen-9-yl)phenyl]-2-[(Z)-prop-1-enyl]indole
CID 138672161
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-N-phenylaniline
CID 143438004
N-[4-[4-(N-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)-9-phenylcarbazol-3-amine
CID 130309344
1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
CID 145369569
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-1,3-dien-1-yl]aniline
CID 145258799
9-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59844937

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline (CID 143825116) is N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline is C=Cc1c(/C=C\C)n(-c2ccc(N(C3=CCCC=C3)c3ccc(-c4nnc(-c5ccccc5)n4-c4ccccc4)cc3)cc2)c2ccccc12.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline?
The InChIKey is DPNULYMMHNHNQW-XFQLMFQHSA-N. The full InChI is InChI=1S/C45H37N5/c1-3-16-42-40(4-2)41-23-14-15-24-43(41)49(42)39-31-29-38(30-32-39)48(35-19-10-6-11-20-35)37-27-25-34(26-28-37)45-47-46-44(33-17-8-5-9-18-33)50(45)36-21-12-7-13-22-36/h3-5,7-10,12-32H,2,6,11H2,1H3/b16-3-.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline?
N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline has a molecular weight of 647.83 g/mol, XLogP of 11.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-4-(4,5-diphenyl-1,2,4-triazol-3-yl)-N-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]aniline is sourced from PubChem (CID 143825116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).