7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine

C49H37N — CID 167232028

IUPAC7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccccc3)ccc2-c2c(-c3ccccc3)ccc3cccc1c23
InChIInChI=1S/C49H37N/c1-49(2)44-23-14-21-38-27-31-42(37-19-10-5-11-20-37)48(47(38)44)43-32-30-40(33-45(43)49)50(39-28-25-35(26-29-39)34-15-6-3-7-16-34)46-24-13-12-22-41(46)36-17-8-4-9-18-36/h3-33H,1-2H3
InChIKeyKARUXVFQOSDLPH-UHFFFAOYSA-N
MW639.84 g/mol
LogP13.62
Rot. Bonds6

About 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine

7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine (PubChem CID 167232028) has the molecular formula C49H37N and a molecular weight of 639.84 g/mol. Its IUPAC name is 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine.

Molecular Properties

Compound Name7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine
PubChem CID167232028
Molecular FormulaC49H37N
Molecular Weight639.84 g/mol
Exact Mass639.29
IUPAC Name7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccccc3)ccc2-c2c(-c3ccccc3)ccc3cccc1c23
InChIInChI=1S/C49H37N/c1-49(2)44-23-14-21-38-27-31-42(37-19-10-5-11-20-37)48(47(38)44)43-32-30-40(33-45(43)49)50(39-28-25-35(26-29-39)34-15-6-3-7-16-34)46-24-13-12-22-41(46)36-17-8-4-9-18-36/h3-33H,1-2H3
InChIKeyKARUXVFQOSDLPH-UHFFFAOYSA-N
XLogP13.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9,9-dimethyl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 166566031
9,9-dimethyl-5-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 155153854
N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-9-phenylbenzo[a]phenalen-1-amine
CID 167232083
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-8-phenyl-N-[4-(4-phenylphenyl)phenyl]benzo[a]phenalen-1-amine
CID 167232102
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121321797
9,9-dimethyl-N-(1-phenylnaphthalen-2-yl)-N,5-bis(4-phenylphenyl)fluoren-2-amine
CID 170417648
9,9-dimethyl-N-(4-phenylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 167285492
9,9-dimethyl-N-(2-naphthalen-2-yl-3-phenylphenyl)-N-phenylfluoren-2-amine
CID 167293376
7,7-dimethyl-9-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]benzo[a]phenalen-1-amine
CID 167232078
N-(9,9-dimethylfluoren-2-yl)-4'-[4-[4-[(9,9-dimethylfluoren-2-yl)-(9,9'-spirobi[fluorene]-3-yl)amino]phenyl]phenyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 138643316
7,7-dimethyl-N-naphthalen-2-yl-1-phenyl-N-(4-phenylphenyl)benzo[a]phenalen-10-amine
CID 167232157
9,9-dimethyl-N,5-diphenyl-N-[3-[3-(4-phenylphenyl)naphthalen-2-yl]phenyl]fluoren-2-amine
CID 170417832

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine?
The IUPAC name of 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine (CID 167232028) is 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine.
What is the SMILES notation for 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine?
The canonical SMILES for 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine is CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccccc3)ccc2-c2c(-c3ccccc3)ccc3cccc1c23.
What is the InChIKey of 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine?
The InChIKey is KARUXVFQOSDLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N/c1-49(2)44-23-14-21-38-27-31-42(37-19-10-5-11-20-37)48(47(38)44)43-32-30-40(33-45(43)49)50(39-28-25-35(26-29-39)34-15-6-3-7-16-34)46-24-13-12-22-41(46)36-17-8-4-9-18-36/h3-33H,1-2H3.
What are the key properties of 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine?
7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine has a molecular weight of 639.84 g/mol, XLogP of 13.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[a]phenalen-9-amine is sourced from PubChem (CID 167232028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).