9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine

C59H45N3 — CID 170411394

IUPAC9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c(N(c3ccc(-c4ccccc4)cc3)C3C=CC(c4ccccc4)=CC3)cc3ccccc3c21
InChIInChI=1S/C59H45N3/c1-59(2)52-37-47(54-39-53(44-21-11-5-12-22-44)60-58(61-54)45-23-13-6-14-24-45)31-36-51(52)56-55(38-46-25-15-16-26-50(46)57(56)59)62(48-32-27-42(28-33-48)40-17-7-3-8-18-40)49-34-29-43(30-35-49)41-19-9-4-10-20-41/h3-34,36-39,49H,35H2,1-2H3
InChIKeyAQPFOSJJJOMCTF-UHFFFAOYSA-N
MW796.03 g/mol
LogP15.15
Rot. Bonds8

About 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine

9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine (PubChem CID 170411394) has the molecular formula C59H45N3 and a molecular weight of 796.03 g/mol. Its IUPAC name is 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine.

Molecular Properties

Compound Name9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine
PubChem CID170411394
Molecular FormulaC59H45N3
Molecular Weight796.03 g/mol
Exact Mass795.36
IUPAC Name9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c(N(c3ccc(-c4ccccc4)cc3)C3C=CC(c4ccccc4)=CC3)cc3ccccc3c21
InChIInChI=1S/C59H45N3/c1-59(2)52-37-47(54-39-53(44-21-11-5-12-22-44)60-58(61-54)45-23-13-6-14-24-45)31-36-51(52)56-55(38-46-25-15-16-26-50(46)57(56)59)62(48-32-27-42(28-33-48)40-17-7-3-8-18-40)49-34-29-43(30-35-49)41-19-9-4-10-20-41/h3-34,36-39,49H,35H2,1-2H3
InChIKeyAQPFOSJJJOMCTF-UHFFFAOYSA-N
XLogP15.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.03
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)fluoreno[4,3-b][1]benzothiol-1-amine
CID 145021150
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
CID 170410073
4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 170411240
N-[4-(11,11-diphenylbenzo[a]fluoren-6-yl)cyclohexa-2,4-dien-1-yl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 170412956
9,9-dimethyl-2-N,2-N-diphenyl-7-N-(4-phenylcyclohexa-2,4-dien-1-yl)-7-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 167250657
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632846
4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272149
5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280
4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152263
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 165152315
N-[4-(11,11-dimethyl-9-phenylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 170373595
N-(11,11-dimethylbenzo[a]fluoren-6-yl)-11,11-dimethyl-N-[4-(4-phenylphenyl)phenyl]benzo[a]fluoren-6-amine
CID 164929320

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine?
The IUPAC name of 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine (CID 170411394) is 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine.
What is the SMILES notation for 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine?
The canonical SMILES for 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine is CC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c(N(c3ccc(-c4ccccc4)cc3)C3C=CC(c4ccccc4)=CC3)cc3ccccc3c21.
What is the InChIKey of 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine?
The InChIKey is AQPFOSJJJOMCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N3/c1-59(2)52-37-47(54-39-53(44-21-11-5-12-22-44)60-58(61-54)45-23-13-6-14-24-45)31-36-51(52)56-55(38-46-25-15-16-26-50(46)57(56)59)62(48-32-27-42(28-33-48)40-17-7-3-8-18-40)49-34-29-43(30-35-49)41-19-9-4-10-20-41/h3-34,36-39,49H,35H2,1-2H3.
What are the key properties of 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine?
9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine has a molecular weight of 796.03 g/mol, XLogP of 15.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-diphenylpyrimidin-4-yl)-11,11-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]fluoren-6-amine is sourced from PubChem (CID 170411394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).