N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine

C51H37N — CID 170665784

IUPACN-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3c(-c4ccccc4)cccc3N(c3cccc4ccccc34)c3cc4ccccc4c4ccccc34)c21
InChIInChI=1S/C51H37N/c1-51(2)45-30-13-12-25-41(45)43-28-15-29-44(50(43)51)49-39(35-17-4-3-5-18-35)27-16-32-47(49)52(46-31-14-21-34-19-6-9-23-38(34)46)48-33-36-20-7-8-22-37(36)40-24-10-11-26-42(40)48/h3-33H,1-2H3
InChIKeyXNAKHTHKWBCCGF-UHFFFAOYSA-N
MW663.86 g/mol
LogP14.26
Rot. Bonds5

About N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine

N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine (PubChem CID 170665784) has the molecular formula C51H37N and a molecular weight of 663.86 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine.

Molecular Properties

Compound NameN-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine
PubChem CID170665784
Molecular FormulaC51H37N
Molecular Weight663.86 g/mol
Exact Mass663.29
IUPAC NameN-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3c(-c4ccccc4)cccc3N(c3cccc4ccccc34)c3cc4ccccc4c4ccccc34)c21
InChIInChI=1S/C51H37N/c1-51(2)45-30-13-12-25-41(45)43-28-15-29-44(50(43)51)49-39(35-17-4-3-5-18-35)27-16-32-47(49)52(46-31-14-21-34-19-6-9-23-38(34)46)48-33-36-20-7-8-22-37(36)40-24-10-11-26-42(40)48/h3-33H,1-2H3
InChIKeyXNAKHTHKWBCCGF-UHFFFAOYSA-N
XLogP14.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 514.26
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-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 168789566
N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-yl-4-phenylnaphthalen-1-amine
CID 170666105
N-(11,11-dimethylbenzo[a]fluoren-6-yl)-11,11-dimethyl-N-phenanthren-9-ylbenzo[a]fluoren-6-amine
CID 164929478
9,9-dimethyl-N-naphthalen-1-yl-N-[3-phenyl-2-(2-phenylphenyl)phenyl]fluoren-4-amine
CID 168790541
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789634
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-6-amine
CID 164929236
N-(9,9-diphenylfluoren-4-yl)-11,11-dimethyl-N-naphthalen-1-ylbenzo[a]fluoren-6-amine
CID 164929497
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789557
9,9-dimethyl-N-(2-phenanthren-9-yl-3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 177274896
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 168790736
N-(9,9-dimethyl-5-phenylfluoren-3-yl)-N-naphthalen-1-ylphenanthren-2-amine
CID 169039825
9,9-dimethyl-N-[2-phenanthren-9-yl-3-(3-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 177274461

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine?
The IUPAC name of N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine (CID 170665784) is N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine.
What is the SMILES notation for N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine?
The canonical SMILES for N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine is CC1(C)c2ccccc2-c2cccc(-c3c(-c4ccccc4)cccc3N(c3cccc4ccccc34)c3cc4ccccc4c4ccccc34)c21.
What is the InChIKey of N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine?
The InChIKey is XNAKHTHKWBCCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N/c1-51(2)45-30-13-12-25-41(45)43-28-15-29-44(50(43)51)49-39(35-17-4-3-5-18-35)27-16-32-47(49)52(46-31-14-21-34-19-6-9-23-38(34)46)48-33-36-20-7-8-22-37(36)40-24-10-11-26-42(40)48/h3-33H,1-2H3.
What are the key properties of N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine?
N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine has a molecular weight of 663.86 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,9-dimethylfluoren-1-yl)-3-phenylphenyl]-N-naphthalen-1-ylphenanthren-9-amine is sourced from PubChem (CID 170665784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).