2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline

C48H45N — CID 170141223

IUPAC2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
SMILESCC1C=CC=C(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccccc2-c2cccc3c2-c2ccc(C(C)(C)C)cc2C3(C)C)C1
InChIInChI=1S/C48H45N/c1-32-14-11-17-37(30-32)49(36-27-24-34(25-28-36)39-20-12-16-33-15-7-8-18-38(33)39)45-23-10-9-19-40(45)41-21-13-22-43-46(41)42-29-26-35(47(2,3)4)31-44(42)48(43,5)6/h7-29,31-32H,30H2,1-6H3
InChIKeyCNAVHWKCUAYQIS-UHFFFAOYSA-N
MW635.90 g/mol
LogP13.40
Rot. Bonds5

About 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline

2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline (PubChem CID 170141223) has the molecular formula C48H45N and a molecular weight of 635.90 g/mol. Its IUPAC name is 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

Compound Name2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
PubChem CID170141223
Molecular FormulaC48H45N
Molecular Weight635.90 g/mol
Exact Mass635.36
IUPAC Name2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
SMILESCC1C=CC=C(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccccc2-c2cccc3c2-c2ccc(C(C)(C)C)cc2C3(C)C)C1
InChIInChI=1S/C48H45N/c1-32-14-11-17-37(30-32)49(36-27-24-34(25-28-36)39-20-12-16-33-15-7-8-18-38(33)39)45-23-10-9-19-40(45)41-21-13-22-43-46(41)42-29-26-35(47(2,3)4)31-44(42)48(43,5)6/h7-29,31-32H,30H2,1-6H3
InChIKeyCNAVHWKCUAYQIS-UHFFFAOYSA-N
XLogP13.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.90
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-N-(4-naphthalen-1-ylphenyl)-9,9a-dihydrodibenzothiophen-4-amine
CID 170141585
N-(4-tert-butylphenyl)-9,9-dimethyl-N-[2-[8-(5-methylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]phenyl]fluoren-2-amine
CID 170291968
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)-2-phenylaniline
CID 170141284
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-2,4-diphenylaniline
CID 170134747
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 139355193
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]fluoren-4-amine
CID 170117447
9,9-dimethyl-N-[2-(3-naphthalen-1-ylnaphthalen-2-yl)phenyl]-N,5-diphenylfluoren-2-amine
CID 170417859
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170303741
2-(9,9-dimethylfluoren-4-yl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline
CID 170135025
2',7'-ditert-butyl-N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 170141214
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170141356
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-5a,9a-dihydrodibenzothiophen-1-amine
CID 170138200

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline?
The IUPAC name of 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline (CID 170141223) is 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline.
What is the SMILES notation for 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline?
The canonical SMILES for 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline is CC1C=CC=C(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccccc2-c2cccc3c2-c2ccc(C(C)(C)C)cc2C3(C)C)C1.
What is the InChIKey of 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline?
The InChIKey is CNAVHWKCUAYQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N/c1-32-14-11-17-37(30-32)49(36-27-24-34(25-28-36)39-20-12-16-33-15-7-8-18-38(33)39)45-23-10-9-19-40(45)41-21-13-22-43-46(41)42-29-26-35(47(2,3)4)31-44(42)48(43,5)6/h7-29,31-32H,30H2,1-6H3.
What are the key properties of 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline?
2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline has a molecular weight of 635.90 g/mol, XLogP of 13.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 170141223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).