N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline

C45H47N5 — CID 123776889

IUPACN-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline
SMILESCc1ccc(N(C2=CC=C(C3=CNC(C4=CC=C(C5Nc6ccccc6N5c5ccccc5)CC4)CN3)CC2)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C45H47N5/c1-30-14-24-42(32(3)26-30)49(43-25-15-31(2)27-33(43)4)38-22-20-35(21-23-38)41-29-46-40(28-47-41)34-16-18-36(19-17-34)45-48-39-12-8-9-13-44(39)50(45)37-10-6-5-7-11-37/h5-16,18,20,22,24-27,29,40,45-48H,17,19,21,23,28H2,1-4H3
InChIKeyCSXGEOBJFTYWTF-UHFFFAOYSA-N
MW657.91 g/mol
LogP10.30
Rot. Bonds7

About N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline

N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline (PubChem CID 123776889) has the molecular formula C45H47N5 and a molecular weight of 657.91 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline
PubChem CID123776889
Molecular FormulaC45H47N5
Molecular Weight657.91 g/mol
Exact Mass657.38
IUPAC NameN-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline
SMILESCc1ccc(N(C2=CC=C(C3=CNC(C4=CC=C(C5Nc6ccccc6N5c5ccccc5)CC4)CN3)CC2)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C45H47N5/c1-30-14-24-42(32(3)26-30)49(43-25-15-31(2)27-33(43)4)38-22-20-35(21-23-38)41-29-46-40(28-47-41)34-16-18-36(19-17-34)45-48-39-12-8-9-13-44(39)50(45)37-10-6-5-7-11-37/h5-16,18,20,22,24-27,29,40,45-48H,17,19,21,23,28H2,1-4H3
InChIKeyCSXGEOBJFTYWTF-UHFFFAOYSA-N
XLogP10.30
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.91
LogP ≤ 510.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline?
The IUPAC name of N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline (CID 123776889) is N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline?
The canonical SMILES for N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline is Cc1ccc(N(C2=CC=C(C3=CNC(C4=CC=C(C5Nc6ccccc6N5c5ccccc5)CC4)CN3)CC2)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline?
The InChIKey is CSXGEOBJFTYWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5/c1-30-14-24-42(32(3)26-30)49(43-25-15-31(2)27-33(43)4)38-22-20-35(21-23-38)41-29-46-40(28-47-41)34-16-18-36(19-17-34)45-48-39-12-8-9-13-44(39)50(45)37-10-6-5-7-11-37/h5-16,18,20,22,24-27,29,40,45-48H,17,19,21,23,28H2,1-4H3.
What are the key properties of N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline?
N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline has a molecular weight of 657.91 g/mol, XLogP of 10.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2,4-dimethyl-N-[4-[2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,2,3,4-tetrahydropyrazin-5-yl]cyclohexa-1,3-dien-1-yl]aniline is sourced from PubChem (CID 123776889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).