N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline

C41H29N5 — CID 123726545

IUPACN,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline
SMILESC1#CC(c2cnc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cn2)CC=C1c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C41H29N5/c1-4-12-33(13-5-1)45(34-14-6-2-7-15-34)36-26-24-31(25-27-36)39-29-42-38(28-43-39)30-20-22-32(23-21-30)41-44-37-18-10-11-19-40(37)46(41)35-16-8-3-9-17-35/h1-19,22,24-30H,20H2
InChIKeyFSVLSSCGGWFJLP-UHFFFAOYSA-N
MW591.72 g/mol
LogP9.53
Rot. Bonds7

About N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline

N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline (PubChem CID 123726545) has the molecular formula C41H29N5 and a molecular weight of 591.72 g/mol. Its IUPAC name is N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline
PubChem CID123726545
Molecular FormulaC41H29N5
Molecular Weight591.72 g/mol
Exact Mass591.24
IUPAC NameN,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline
SMILESC1#CC(c2cnc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cn2)CC=C1c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C41H29N5/c1-4-12-33(13-5-1)45(34-14-6-2-7-15-34)36-26-24-31(25-27-36)39-29-42-38(28-43-39)30-20-22-32(23-21-30)41-44-37-18-10-11-19-40(37)46(41)35-16-8-3-9-17-35/h1-19,22,24-30H,20H2
InChIKeyFSVLSSCGGWFJLP-UHFFFAOYSA-N
XLogP9.53
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]naphthalen-2-amine
CID 90198233
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 163796534
N,N-diphenyl-3-(1-phenylbenzimidazol-2-yl)aniline
CID 146339319
4-phenyl-N-[4-(2-phenylbenzimidazol-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 154031427
N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]naphthalen-1-amine
CID 90198454
N-[4-[1-(3-methylphenyl)benzimidazol-2-yl]phenyl]-N,4-diphenylaniline
CID 71143072
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline
CID 89467463
3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 90125585
N-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-N-[4-(2-phenylbenzimidazol-1-yl)phenyl]aniline
CID 121337566
N,9-diphenyl-N-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-amine
CID 59500875
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline (CID 123726545) is N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline is C1#CC(c2cnc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cn2)CC=C1c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline?
The InChIKey is FSVLSSCGGWFJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5/c1-4-12-33(13-5-1)45(34-14-6-2-7-15-34)36-26-24-31(25-27-36)39-29-42-38(28-43-39)30-20-22-32(23-21-30)41-44-37-18-10-11-19-40(37)46(41)35-16-8-3-9-17-35/h1-19,22,24-30H,20H2.
What are the key properties of N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline?
N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline has a molecular weight of 591.72 g/mol, XLogP of 9.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[5-[4-(1-phenylbenzimidazol-2-yl)cyclohex-4-en-2-yn-1-yl]pyrazin-2-yl]aniline is sourced from PubChem (CID 123726545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).