N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine

C56H43N — CID 170139102

IUPACN-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine
SMILESCC1(C)c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)cc2C2(C)C=CC=CC12
InChIInChI=1S/C56H43N/c1-55(2)52-33-31-43(35-53(52)56(3)34-11-10-21-54(55)56)57(41-27-22-39(23-28-41)45-20-12-15-37-13-4-6-16-44(37)45)42-29-24-40(25-30-42)50-36-51-46-17-7-5-14-38(46)26-32-49(51)47-18-8-9-19-48(47)50/h4-36,54H,1-3H3
InChIKeyLPOCSXQMVFGXMK-UHFFFAOYSA-N
MW729.97 g/mol
LogP15.39
Rot. Bonds5

About N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine

N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine (PubChem CID 170139102) has the molecular formula C56H43N and a molecular weight of 729.97 g/mol. Its IUPAC name is N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine.

Molecular Properties

Compound NameN-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine
PubChem CID170139102
Molecular FormulaC56H43N
Molecular Weight729.97 g/mol
Exact Mass729.34
IUPAC NameN-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine
SMILESCC1(C)c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)cc2C2(C)C=CC=CC12
InChIInChI=1S/C56H43N/c1-55(2)52-33-31-43(35-53(52)56(3)34-11-10-21-54(55)56)57(41-27-22-39(23-28-41)45-20-12-15-37-13-4-6-16-44(37)45)42-29-24-40(25-30-42)50-36-51-46-17-7-5-14-38(46)26-32-49(51)47-18-8-9-19-48(47)50/h4-36,54H,1-3H3
InChIKeyLPOCSXQMVFGXMK-UHFFFAOYSA-N
XLogP15.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.97
LogP ≤ 515.39
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

N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 170139291
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 170139523
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 170139092
N-(4b,9,9-trimethyl-8aH-fluoren-3-yl)-N-(3,5-diphenylphenyl)-11,11-dimethylbenzo[b]fluoren-3-amine
CID 137388118
N-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)chrysen-3-amine
CID 170130702
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170139095
9,9-dimethyl-N,7-bis(4-naphthalen-1-ylphenyl)-N-phenylfluoren-2-amine;9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-(4-naphthalen-2-ylphenyl)-N-phenylfluoren-2-amine;9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-(4-phenanthren-9-ylphenyl)-N-phenylfluoren-2-amine
CID 158320331
N-(9,9-dimethylfluoren-2-yl)-3-(2-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)triphenylen-2-amine
CID 177294607
N-(4-chrysen-1-ylphenyl)-9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)fluoren-2-amine
CID 170140156
N-(4-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 170141071
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
CID 170675872

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine?
The IUPAC name of N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine (CID 170139102) is N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine.
What is the SMILES notation for N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine?
The canonical SMILES for N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine is CC1(C)c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)cc2C2(C)C=CC=CC12.
What is the InChIKey of N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine?
The InChIKey is LPOCSXQMVFGXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43N/c1-55(2)52-33-31-43(35-53(52)56(3)34-11-10-21-54(55)56)57(41-27-22-39(23-28-41)45-20-12-15-37-13-4-6-16-44(37)45)42-29-24-40(25-30-42)50-36-51-46-17-7-5-14-38(46)26-32-49(51)47-18-8-9-19-48(47)50/h4-36,54H,1-3H3.
What are the key properties of N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine?
N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine has a molecular weight of 729.97 g/mol, XLogP of 15.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-6-ylphenyl)-4b,9,9-trimethyl-N-(4-naphthalen-1-ylphenyl)-8aH-fluoren-3-amine is sourced from PubChem (CID 170139102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).