4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline

C54H40N2 — CID 164744832

IUPAC4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline
SMILESCC1(C)C(c2ccc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccc(-c5ccc6ccccc6c5)cc4)cc3)cc2)=Cc2ncccc21
InChIInChI=1S/C54H40N2/c1-54(2)51-12-7-33-55-53(51)36-52(54)43-17-13-39(14-18-43)40-21-27-48(28-22-40)56(49-29-23-41(24-30-49)46-19-15-37-8-3-5-10-44(37)34-46)50-31-25-42(26-32-50)47-20-16-38-9-4-6-11-45(38)35-47/h3-36H,1-2H3
InChIKeyCPTQLKCATHIWMJ-UHFFFAOYSA-N
MW716.93 g/mol
LogP14.69
Rot. Bonds7

About 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline

4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline (PubChem CID 164744832) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline.

Molecular Properties

Compound Name4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline
PubChem CID164744832
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline
SMILESCC1(C)C(c2ccc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccc(-c5ccc6ccccc6c5)cc4)cc3)cc2)=Cc2ncccc21
InChIInChI=1S/C54H40N2/c1-54(2)51-12-7-33-55-53(51)36-52(54)43-17-13-39(14-18-43)40-21-27-48(28-22-40)56(49-29-23-41(24-30-49)46-19-15-37-8-3-5-10-44(37)34-46)50-31-25-42(26-32-50)47-20-16-38-9-4-6-11-45(38)35-47/h3-36H,1-2H3
InChIKeyCPTQLKCATHIWMJ-UHFFFAOYSA-N
XLogP14.69
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(1,1-dimethylinden-2-yl)phenyl]-N,4-bis(4-naphthalen-2-ylphenyl)aniline
CID 164744877
N-[4-(7,7-dimethylcyclopenta[c]pyridin-6-yl)phenyl]-N,4-bis(4-naphthalen-2-ylphenyl)aniline
CID 164744580
N,N-bis[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-naphthalen-2-ylaniline
CID 90365679
N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline
CID 90365672
3-(9,9-dimethylfluoren-3-yl)-N-[3-(9,9-dimethylfluoren-3-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)aniline
CID 154972891
3,3-dimethyl-N,N-bis(4-naphthalen-2-ylphenyl)cyclopenta[b]naphthalen-2-amine
CID 164744460
N-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)naphthalen-2-amine
CID 153292153
N,N-bis[4-[4-(1,1-dimethylinden-2-yl)phenyl]phenyl]-4-phenylaniline
CID 164744849
9,9-dimethyl-6-naphthalen-2-yl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 130250393
N-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 118500262
3,3-dimethyl-N,N-bis(4-naphthalen-2-ylphenyl)cyclopenta[a]naphthalen-2-amine
CID 164744571
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-phenyl-7-(4-phenylphenyl)fluoren-2-amine
CID 118428411

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline?
The IUPAC name of 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline (CID 164744832) is 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline.
What is the SMILES notation for 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline?
The canonical SMILES for 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline is CC1(C)C(c2ccc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccc(-c5ccc6ccccc6c5)cc4)cc3)cc2)=Cc2ncccc21.
What is the InChIKey of 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline?
The InChIKey is CPTQLKCATHIWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-54(2)51-12-7-33-55-53(51)36-52(54)43-17-13-39(14-18-43)40-21-27-48(28-22-40)56(49-29-23-41(24-30-49)46-19-15-37-8-3-5-10-44(37)34-46)50-31-25-42(26-32-50)47-20-16-38-9-4-6-11-45(38)35-47/h3-36H,1-2H3.
What are the key properties of 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline?
4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline has a molecular weight of 716.93 g/mol, XLogP of 14.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,5-dimethylcyclopenta[b]pyridin-6-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline is sourced from PubChem (CID 164744832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).