N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline

C38H41Br2N — CID 142500271

IUPACN,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline
SMILESCC1(C)c2cc(-c3ccccc3N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc3c2C(C)(C1(C)C)C(C)(C)C3(C)C
InChIInChI=1S/C38H41Br2N/c1-34(2)30-22-24(23-31-33(30)38(9,36(34,5)6)37(7,8)35(31,3)4)29-12-10-11-13-32(29)41(27-18-14-25(39)15-19-27)28-20-16-26(40)17-21-28/h10-23H,1-9H3
InChIKeyPUXABZKBVZPUDZ-UHFFFAOYSA-N
MW671.56 g/mol
LogP12.24
Rot. Bonds4

About N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline

N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline (PubChem CID 142500271) has the molecular formula C38H41Br2N and a molecular weight of 671.56 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline.

Molecular Properties

Compound NameN,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline
PubChem CID142500271
Molecular FormulaC38H41Br2N
Molecular Weight671.56 g/mol
Exact Mass669.16
IUPAC NameN,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline
SMILESCC1(C)c2cc(-c3ccccc3N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc3c2C(C)(C1(C)C)C(C)(C)C3(C)C
InChIInChI=1S/C38H41Br2N/c1-34(2)30-22-24(23-31-33(30)38(9,36(34,5)6)37(7,8)35(31,3)4)29-12-10-11-13-32(29)41(27-18-14-25(39)15-19-27)28-20-16-26(40)17-21-28/h10-23H,1-9H3
InChIKeyPUXABZKBVZPUDZ-UHFFFAOYSA-N
XLogP12.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.56
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline with MolForge

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Related Compounds

N,N-bis(4-bromophenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)naphthalen-1-amine
CID 147984412
N-[4-(1,1,2,2,3,3-hexamethyl-6-phenylinden-5-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 170567774
N-[4-(4-bromophenyl)phenyl]-2-phenyl-N-(3-phenylphenyl)aniline
CID 142746533
N,N-bis(4-bromophenyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)aniline;1-bromopyrrolidine-2,5-dione;2-(1,1,2,3,3-pentamethyl-2-methylinden-5-yl)-N,N-diphenylaniline
CID 159155214
N-[4-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)-2-phenylaniline
CID 155198907
2-(9,9-dimethyl-1-phenylfluoren-3-yl)-N,N-bis(4-phenylphenyl)aniline
CID 167197240
N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
CID 153435519
2-[1,1,2,2,3,3-hexakis(trideuteriomethyl)inden-5-yl]-N,N-diphenylaniline
CID 154592827
N-phenyl-N-[3-(3-phenylphenyl)phenyl]-2-(9,9,10,10-tetramethylphenanthren-2-yl)aniline
CID 176764801
9,9-dimethyl-7-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-7-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-7-(2-phenylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 159012836
N,N-bis(4-bromophenyl)-3-(9,9-dimethylfluoren-2-yl)-4-(4-phenylphenyl)aniline
CID 153294011
9,9-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 167196960

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline?
The IUPAC name of N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline (CID 142500271) is N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline.
What is the SMILES notation for N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline?
The canonical SMILES for N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline is CC1(C)c2cc(-c3ccccc3N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc3c2C(C)(C1(C)C)C(C)(C)C3(C)C.
What is the InChIKey of N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline?
The InChIKey is PUXABZKBVZPUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Br2N/c1-34(2)30-22-24(23-31-33(30)38(9,36(34,5)6)37(7,8)35(31,3)4)29-12-10-11-13-32(29)41(27-18-14-25(39)15-19-27)28-20-16-26(40)17-21-28/h10-23H,1-9H3.
What are the key properties of N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline?
N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline has a molecular weight of 671.56 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-bromophenyl)-2-(2,2,3,3,4,5,5,6,6-nonamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)aniline is sourced from PubChem (CID 142500271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).