2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane

C45H50BrFN2 — CID 155714702

IUPAC2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane
SMILESCC.Cc1cccc(C)c1-c1c(C)n(-c2cc(F)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Br)c2ccccc12
InChIInChI=1S/C43H44BrFN2.C2H6/c1-27-13-12-14-28(2)39(27)40-29(3)46(36-16-11-10-15-35(36)40)37-25-32(45)26-38(41(37)44)47(33-21-17-30(18-22-33)42(4,5)6)34-23-19-31(20-24-34)43(7,8)9;1-2/h10-26H,1-9H3;1-2H3
InChIKeyPPYVSVUBKMLMSY-UHFFFAOYSA-N
MW717.81 g/mol
LogP14.22
Rot. Bonds5

About 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane

2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane (PubChem CID 155714702) has the molecular formula C45H50BrFN2 and a molecular weight of 717.81 g/mol. Its IUPAC name is 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane.

Molecular Properties

Compound Name2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane
PubChem CID155714702
Molecular FormulaC45H50BrFN2
Molecular Weight717.81 g/mol
Exact Mass716.31
IUPAC Name2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane
SMILESCC.Cc1cccc(C)c1-c1c(C)n(-c2cc(F)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Br)c2ccccc12
InChIInChI=1S/C43H44BrFN2.C2H6/c1-27-13-12-14-28(2)39(27)40-29(3)46(36-16-11-10-15-35(36)40)37-25-32(45)26-38(41(37)44)47(33-21-17-30(18-22-33)42(4,5)6)34-23-19-31(20-24-34)43(7,8)9;1-2/h10-26H,1-9H3;1-2H3
InChIKeyPPYVSVUBKMLMSY-UHFFFAOYSA-N
XLogP14.22
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.81
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-[5-tert-butyl-2-(4-tert-butyl-2,6-dimethylphenyl)benzimidazol-1-yl]-N-(4-tert-butylphenyl)-N-(3-carbazol-9-ylphenyl)aniline
CID 155244101
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
CID 176826203
1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 176626904
N-(4-tert-butylphenyl)-N,9-diphenylcarbazol-2-amine
CID 167340371
N-[4-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415757
6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine
CID 167415283
N-tert-butyl-9-(4-tert-butylphenyl)-N-(4-fluorophenyl)carbazol-3-amine
CID 162698374
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415714
9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole
CID 155244081
6-N,14-N-bis(4-tert-butylphenyl)-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine
CID 146376272
N-(4-tert-butylphenyl)-4-[9-(4-tert-butylphenyl)carbazol-3-yl]-N-phenylaniline
CID 143859069
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane?
The IUPAC name of 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane (CID 155714702) is 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane.
What is the SMILES notation for 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane?
The canonical SMILES for 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane is CC.Cc1cccc(C)c1-c1c(C)n(-c2cc(F)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Br)c2ccccc12.
What is the InChIKey of 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane?
The InChIKey is PPYVSVUBKMLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44BrFN2.C2H6/c1-27-13-12-14-28(2)39(27)40-29(3)46(36-16-11-10-15-35(36)40)37-25-32(45)26-38(41(37)44)47(33-21-17-30(18-22-33)42(4,5)6)34-23-19-31(20-24-34)43(7,8)9;1-2/h10-26H,1-9H3;1-2H3.
What are the key properties of 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane?
2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane has a molecular weight of 717.81 g/mol, XLogP of 14.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-bis(4-tert-butylphenyl)-3-[3-(2,6-dimethylphenyl)-2-methylindol-1-yl]-5-fluoroaniline;ethane is sourced from PubChem (CID 155714702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).