4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline

C93H81N11O3 — CID 91307579

IUPAC4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline
SMILESCc1cc(N(c2cc(C)c(-c3nc4ccccc4n3C)cc2C)c2cc(C)c(-c3nc4ccccc4n3C)cc2C)c(C)cc1-c1nc2ccccc2n1C.Cc1cc(N(c2cc(C)c(-c3nc4ccccc4o3)cc2C)c2cc(C)c(-c3nc4ccccc4o3)cc2C)c(C)cc1-c1nc2ccccc2o1
InChIInChI=1S/C48H45N7.C45H36N4O3/c1-28-25-43(31(4)22-34(28)46-49-37-16-10-13-19-40(37)52(46)7)55(44-26-29(2)35(23-32(44)5)47-50-38-17-11-14-20-41(38)53(47)8)45-27-30(3)36(24-33(45)6)48-51-39-18-12-15-21-42(39)54(48)9;1-25-22-37(28(4)19-31(25)43-46-34-13-7-10-16-40(34)50-43)49(38-23-26(2)32(20-29(38)5)44-47-35-14-8-11-17-41(35)51-44)39-24-27(3)33(21-30(39)6)45-48-36-15-9-12-18-42(36)52-45/h10-27H,1-9H3;7-24H,1-6H3
InChIKeyGKKPZHRFMPFBPE-UHFFFAOYSA-N
MW1400.74 g/mol
LogP24.10
Rot. Bonds12

About 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline

4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline (PubChem CID 91307579) has the molecular formula C93H81N11O3 and a molecular weight of 1400.74 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline
PubChem CID91307579
Molecular FormulaC93H81N11O3
Molecular Weight1400.74 g/mol
Exact Mass1399.65
IUPAC Name4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline
SMILESCc1cc(N(c2cc(C)c(-c3nc4ccccc4n3C)cc2C)c2cc(C)c(-c3nc4ccccc4n3C)cc2C)c(C)cc1-c1nc2ccccc2n1C.Cc1cc(N(c2cc(C)c(-c3nc4ccccc4o3)cc2C)c2cc(C)c(-c3nc4ccccc4o3)cc2C)c(C)cc1-c1nc2ccccc2o1
InChIInChI=1S/C48H45N7.C45H36N4O3/c1-28-25-43(31(4)22-34(28)46-49-37-16-10-13-19-40(37)52(46)7)55(44-26-29(2)35(23-32(44)5)47-50-38-17-11-14-20-41(38)53(47)8)45-27-30(3)36(24-33(45)6)48-51-39-18-12-15-21-42(39)54(48)9;1-25-22-37(28(4)19-31(25)43-46-34-13-7-10-16-40(34)50-43)49(38-23-26(2)32(20-29(38)5)44-47-35-14-8-11-17-41(35)51-44)39-24-27(3)33(21-30(39)6)45-48-36-15-9-12-18-42(36)52-45/h10-27H,1-9H3;7-24H,1-6H3
InChIKeyGKKPZHRFMPFBPE-UHFFFAOYSA-N
XLogP24.10
TPSA138.03 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.74
LogP ≤ 524.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491521
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole
CID 10414026
4-(1,3-benzoxazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158368
2-[5-[[2-Ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155519560
2-[5-[[2-Ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525586
2-[5-[[2-Butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155531970
2-[4-[[2-Butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155535137
2-[5-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155539281
2-[5-[[4-Methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155541169
2-[4-[[2-Ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155550437
2-[4-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553011

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline (CID 91307579) is 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline is Cc1cc(N(c2cc(C)c(-c3nc4ccccc4n3C)cc2C)c2cc(C)c(-c3nc4ccccc4n3C)cc2C)c(C)cc1-c1nc2ccccc2n1C.Cc1cc(N(c2cc(C)c(-c3nc4ccccc4o3)cc2C)c2cc(C)c(-c3nc4ccccc4o3)cc2C)c(C)cc1-c1nc2ccccc2o1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline?
The InChIKey is GKKPZHRFMPFBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N7.C45H36N4O3/c1-28-25-43(31(4)22-34(28)46-49-37-16-10-13-19-40(37)52(46)7)55(44-26-29(2)35(23-32(44)5)47-50-38-17-11-14-20-41(38)53(47)8)45-27-30(3)36(24-33(45)6)48-51-39-18-12-15-21-42(39)54(48)9;1-25-22-37(28(4)19-31(25)43-46-34-13-7-10-16-40(34)50-43)49(38-23-26(2)32(20-29(38)5)44-47-35-14-8-11-17-41(35)51-44)39-24-27(3)33(21-30(39)6)45-48-36-15-9-12-18-42(36)52-45/h10-27H,1-9H3;7-24H,1-6H3.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline?
4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline has a molecular weight of 1400.74 g/mol, XLogP of 24.10, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)-2,5-dimethylphenyl]-2,5-dimethylaniline;N,N-bis[2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)phenyl]-2,5-dimethyl-4-(1-methylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 91307579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).