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

C46H39N5 — CID 143825122

IUPACN-[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
SMILESC=C(/C=C\C=C/C)n1c(-c2ccccc2)nnc1-c1ccc(N(C2=CCCC=C2)c2ccc(-n3c4c(c5ccccc53)C=CCC=C4)cc2)cc1
InChIInChI=1S/C46H39N5/c1-3-4-8-17-34(2)49-45(35-18-9-5-10-19-35)47-48-46(49)36-26-28-38(29-27-36)50(37-20-11-6-12-21-37)39-30-32-40(33-31-39)51-43-24-14-7-13-22-41(43)42-23-15-16-25-44(42)51/h3-5,8-11,13-33H,2,6-7,12H2,1H3/b4-3-,17-8-
InChIKeyGKRANGORWFJEEG-LFSDHGSESA-N
MW661.85 g/mol
LogP11.96
Rot. Bonds9

About 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

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 (PubChem CID 143825122) has the molecular formula C46H39N5 and a molecular weight of 661.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143825122
Molecular FormulaC46H39N5
Molecular Weight661.85 g/mol
Exact Mass661.32
IUPAC NameN-[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
SMILESC=C(/C=C\C=C/C)n1c(-c2ccccc2)nnc1-c1ccc(N(C2=CCCC=C2)c2ccc(-n3c4c(c5ccccc53)C=CCC=C4)cc2)cc1
InChIInChI=1S/C46H39N5/c1-3-4-8-17-34(2)49-45(35-18-9-5-10-19-35)47-48-46(49)36-26-28-38(29-27-36)50(37-20-11-6-12-21-37)39-30-32-40(33-31-39)51-43-24-14-7-13-22-41(43)42-23-15-16-25-44(42)51/h3-5,8-11,13-33H,2,6-7,12H2,1H3/b4-3-,17-8-
InChIKeyGKRANGORWFJEEG-LFSDHGSESA-N
XLogP11.96
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[5-(4-phenylphenyl)-8H-cyclohepta[b]indol-2-yl]phenyl]fluoren-2-amine
CID 155442064
N-cyclohexa-1,5-dien-1-yl-9,9-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 170320114
N-cyclohexa-1,5-dien-1-yl-4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-10-yl)-N-phenylaniline
CID 170265538
N-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 129311526
N-cyclohexa-1,5-dien-1-yl-N-[4-[4-(2-phenylindol-1-yl)phenyl]phenyl]naphthalen-1-amine
CID 134236286
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
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
10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-14-phenyl-2,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 134188138
5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole
CID 163640688
ethene;4-[(1E)-1-[1-(3-ethyl-5-phenylphenyl)-2-methylindol-3-yl]buta-1,3-dien-2-yl]-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-8H-cyclohepta[b]indole;(3Z)-penta-1,3-diene
CID 144884438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C=C/C)n1c(-c2ccccc2)nnc1-c1ccc(N(C2=CCCC=C2)c2ccc(-n3c4c(c5ccccc53)C=CCC=C4)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GKRANGORWFJEEG-LFSDHGSESA-N. The full InChI is InChI=1S/C46H39N5/c1-3-4-8-17-34(2)49-45(35-18-9-5-10-19-35)47-48-46(49)36-26-28-38(29-27-36)50(37-20-11-6-12-21-37)39-30-32-40(33-31-39)51-43-24-14-7-13-22-41(43)42-23-15-16-25-44(42)51/h3-5,8-11,13-33H,2,6-7,12H2,1H3/b4-3-,17-8-.
What are the key properties of 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?
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 has a molecular weight of 661.85 g/mol, XLogP of 11.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143825122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).