N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline

C33H31Br2NO — CID 142500084

IUPACN,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline
SMILESCc1cc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1-c1ccc2c(c1)C(C)(C)OC21CCCC1
InChIInChI=1S/C33H31Br2NO/c1-22-20-28(36(26-11-7-24(34)8-12-26)27-13-9-25(35)10-14-27)15-16-29(22)23-6-17-30-31(21-23)32(2,3)37-33(30)18-4-5-19-33/h6-17,20-21H,4-5,18-19H2,1-3H3
InChIKeyWLSLAWJVWNLHPW-UHFFFAOYSA-N
MW617.43 g/mol
LogP10.69
Rot. Bonds4

About N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline

N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline (PubChem CID 142500084) has the molecular formula C33H31Br2NO and a molecular weight of 617.43 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline.

Molecular Properties

Compound NameN,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline
PubChem CID142500084
Molecular FormulaC33H31Br2NO
Molecular Weight617.43 g/mol
Exact Mass615.08
IUPAC NameN,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline
SMILESCc1cc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1-c1ccc2c(c1)C(C)(C)OC21CCCC1
InChIInChI=1S/C33H31Br2NO/c1-22-20-28(36(26-11-7-24(34)8-12-26)27-13-9-25(35)10-14-27)15-16-29(22)23-6-17-30-31(21-23)32(2,3)37-33(30)18-4-5-19-33/h6-17,20-21H,4-5,18-19H2,1-3H3
InChIKeyWLSLAWJVWNLHPW-UHFFFAOYSA-N
XLogP10.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.43
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-bis(4-bromophenyl)-4-methyl-3-(1,1,3,3-tetramethyl-2H-inden-5-yl)aniline
CID 142500443
4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-3-methyl-N,N-diphenylaniline
CID 154592716
3-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-N,N-diphenylnaphthalen-1-amine
CID 142500524
N-[4-(4-bromophenyl)phenyl]-4-[5-[4-[(Z)-3-[4-(4-bromophenyl)phenyl]-2-[4-(4-propylphenyl)phenyl]prop-1-enyl]-2-methylphenyl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5'-yl]-3-methyl-N-[4-(4-propylphenyl)phenyl]aniline
CID 145001222
N,N-bis(4-bromophenyl)-3-(9,9-dimethylfluoren-2-yl)-4-(4-phenylphenyl)aniline
CID 153294011
3-N,3-N-bis(4-bromophenyl)-1-N,1-N-bis(4-methylphenyl)-5-(1,1,3,3-tetrafluoro-2-benzofuran-5-yl)benzene-1,3-diamine
CID 142500441
N,N-bis(4-bromophenyl)-3-[3-(1-methylcyclopentyl)-4-prop-1-en-2-ylphenyl]aniline
CID 142500784
N,N-bis(4-bromophenyl)-4-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,5-dimethylaniline
CID 142500097
1-(4-bromophenyl)-4-[4-(4-bromophenyl)-3-methylphenyl]-2-methylbenzene
CID 167027161
N,N-bis(4-bromophenyl)-4-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)naphthalen-1-amine
CID 142500541
N,N-bis(4-bromophenyl)-3-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)aniline
CID 142500772
N,N-bis(4-bromophenyl)-4-(1,1,3,3-tetrafluoro-2-benzofuran-5-yl)naphthalen-1-amine
CID 148635885

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline?
The IUPAC name of N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline (CID 142500084) is N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline.
What is the SMILES notation for N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline?
The canonical SMILES for N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline is Cc1cc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1-c1ccc2c(c1)C(C)(C)OC21CCCC1.
What is the InChIKey of N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline?
The InChIKey is WLSLAWJVWNLHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Br2NO/c1-22-20-28(36(26-11-7-24(34)8-12-26)27-13-9-25(35)10-14-27)15-16-29(22)23-6-17-30-31(21-23)32(2,3)37-33(30)18-4-5-19-33/h6-17,20-21H,4-5,18-19H2,1-3H3.
What are the key properties of N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline?
N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline has a molecular weight of 617.43 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-bromophenyl)-4-(3,3-dimethylspiro[2-benzofuran-1,1'-cyclopentane]-5-yl)-3-methylaniline is sourced from PubChem (CID 142500084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).