7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine

C45H33N — CID 167232260

IUPAC7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine
SMILESCC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2c(N(c3ccccc3)c3ccccc3)ccc3cccc1c23
InChIInChI=1S/C45H33N/c1-45(2)40-23-13-15-30-25-27-42(46(33-16-5-3-6-17-33)34-18-7-4-8-19-34)44(43(30)40)38-26-24-32(29-41(38)45)39-28-31-14-9-10-20-35(31)36-21-11-12-22-37(36)39/h3-29H,1-2H3
InChIKeyUQJCMMAADXXSRF-UHFFFAOYSA-N
MW587.77 g/mol
LogP12.59
Rot. Bonds4

About 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine

7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine (PubChem CID 167232260) has the molecular formula C45H33N and a molecular weight of 587.77 g/mol. Its IUPAC name is 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine.

Molecular Properties

Compound Name7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine
PubChem CID167232260
Molecular FormulaC45H33N
Molecular Weight587.77 g/mol
Exact Mass587.26
IUPAC Name7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine
SMILESCC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2c(N(c3ccccc3)c3ccccc3)ccc3cccc1c23
InChIInChI=1S/C45H33N/c1-45(2)40-23-13-15-30-25-27-42(46(33-16-5-3-6-17-33)34-18-7-4-8-19-34)44(43(30)40)38-26-24-32(29-41(38)45)39-28-31-14-9-10-20-35(31)36-21-11-12-22-37(36)39/h3-29H,1-2H3
InChIKeyUQJCMMAADXXSRF-UHFFFAOYSA-N
XLogP12.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethyl-9-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]benzo[a]phenalen-1-amine
CID 167232078
N-(7,7-dimethyl-9-phenylbenzo[a]phenalen-1-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 167232118
N-[4-(7,7-dimethyl-1-naphthalen-2-ylbenzo[a]phenalen-9-yl)phenyl]-N-phenylphenanthren-9-amine
CID 167232369
7,7-dimethyl-9-naphthalen-2-yl-N,N-bis(4-phenylphenyl)benzo[a]phenalen-1-amine
CID 167232547
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenanthren-9-yl-N-phenylfluoren-2-amine
CID 118500286
N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-9-phenylbenzo[a]phenalen-1-amine
CID 167232083
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789557
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-naphthalen-1-ylphenyl)benzo[a]phenalen-1-amine
CID 167232336
9,9-dimethyl-7-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 58050458
7,7-dimethyl-N,10-diphenyl-N-(4-phenylphenyl)benzo[a]phenalen-1-amine
CID 167232212
10-(9,9-dimethylfluoren-2-yl)-N-phenyl-N-(4-phenylphenyl)phenanthren-2-amine
CID 177079830
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-ylaniline
CID 166566679

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine?
The IUPAC name of 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine (CID 167232260) is 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine.
What is the SMILES notation for 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine?
The canonical SMILES for 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine is CC1(C)c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2c(N(c3ccccc3)c3ccccc3)ccc3cccc1c23.
What is the InChIKey of 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine?
The InChIKey is UQJCMMAADXXSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N/c1-45(2)40-23-13-15-30-25-27-42(46(33-16-5-3-6-17-33)34-18-7-4-8-19-34)44(43(30)40)38-26-24-32(29-41(38)45)39-28-31-14-9-10-20-35(31)36-21-11-12-22-37(36)39/h3-29H,1-2H3.
What are the key properties of 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine?
7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine has a molecular weight of 587.77 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-9-phenanthren-9-yl-N,N-diphenylbenzo[a]phenalen-1-amine is sourced from PubChem (CID 167232260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).