N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine

C54H41N — CID 170139377

IUPACN-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c3ccc4c(c3)-c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C54H41N/c1-53(2)49-15-9-7-13-44(49)47-32-39(25-29-51(47)53)55(40-26-30-52-48(33-40)45-14-8-10-16-50(45)54(52,3)4)38-23-19-34(20-24-38)37-18-17-36-22-27-42-41-12-6-5-11-35(41)21-28-43(42)46(36)31-37/h5-33H,1-4H3
InChIKeyGVLWMBHBMPYJQU-UHFFFAOYSA-N
MW703.93 g/mol
LogP14.90
Rot. Bonds4

About N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine

N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine (PubChem CID 170139377) has the molecular formula C54H41N and a molecular weight of 703.93 g/mol. Its IUPAC name is N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine.

Molecular Properties

Compound NameN-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine
PubChem CID170139377
Molecular FormulaC54H41N
Molecular Weight703.93 g/mol
Exact Mass703.32
IUPAC NameN-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c3ccc4c(c3)-c3ccccc3C4(C)C)ccc21
InChIInChI=1S/C54H41N/c1-53(2)49-15-9-7-13-44(49)47-32-39(25-29-51(47)53)55(40-26-30-52-48(33-40)45-14-8-10-16-50(45)54(52,3)4)38-23-19-34(20-24-38)37-18-17-36-22-27-42-41-12-6-5-11-35(41)21-28-43(42)46(36)31-37/h5-33H,1-4H3
InChIKeyGVLWMBHBMPYJQU-UHFFFAOYSA-N
XLogP14.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.93
LogP ≤ 514.90
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-3-ylphenyl)-9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)fluoren-3-amine
CID 170675865
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170675902
9,9-dimethyl-N,N-bis(4-phenanthren-3-ylphenyl)fluoren-2-amine
CID 142614599
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-(4-chrysen-2-ylphenyl)-9,9-dimethyl-N-(2-naphthalen-2-ylphenyl)fluoren-3-amine
CID 170139772
N-(4-chrysen-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine
CID 170675874
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-3-amine
CID 167182629
9,9-dimethyl-N-[2-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-3-amine
CID 177100674
9,9-dimethyl-N,N-bis(4-phenanthren-2-ylphenyl)fluoren-2-amine;9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-(4-triphenylen-2-ylphenyl)fluoren-2-amine
CID 158135143
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-3-ylphenyl)fluoranthen-2-amine
CID 169277528

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine?
The IUPAC name of N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine (CID 170139377) is N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine.
What is the SMILES notation for N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine?
The canonical SMILES for N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c3ccc4c(c3)-c3ccccc3C4(C)C)ccc21.
What is the InChIKey of N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine?
The InChIKey is GVLWMBHBMPYJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N/c1-53(2)49-15-9-7-13-44(49)47-32-39(25-29-51(47)53)55(40-26-30-52-48(33-40)45-14-8-10-16-50(45)54(52,3)4)38-23-19-34(20-24-38)37-18-17-36-22-27-42-41-12-6-5-11-35(41)21-28-43(42)46(36)31-37/h5-33H,1-4H3.
What are the key properties of N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine?
N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine has a molecular weight of 703.93 g/mol, XLogP of 14.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine is sourced from PubChem (CID 170139377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).