N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline

C65H47N — CID 168789634

IUPACN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5ccccc5)c4-c4ccccc4-c4ccccc4)c3)c21
InChIInChI=1S/C65H47N/c1-65(2)61-32-14-13-27-58(61)60-31-16-30-57(64(60)65)49-23-15-24-52(43-49)66(51-39-36-44(37-40-51)48-38-41-55-50(42-48)35-34-47-22-9-10-25-53(47)55)62-33-17-29-56(46-20-7-4-8-21-46)63(62)59-28-12-11-26-54(59)45-18-5-3-6-19-45/h3-43H,1-2H3
InChIKeyVURKMAIPHSQLSR-UHFFFAOYSA-N
MW842.10 g/mol
LogP18.10
Rot. Bonds8

About N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline

N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline (PubChem CID 168789634) has the molecular formula C65H47N and a molecular weight of 842.10 g/mol. Its IUPAC name is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
PubChem CID168789634
Molecular FormulaC65H47N
Molecular Weight842.10 g/mol
Exact Mass841.37
IUPAC NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5ccccc5)c4-c4ccccc4-c4ccccc4)c3)c21
InChIInChI=1S/C65H47N/c1-65(2)61-32-14-13-27-58(61)60-31-16-30-57(64(60)65)49-23-15-24-52(43-49)66(51-39-36-44(37-40-51)48-38-41-55-50(42-48)35-34-47-22-9-10-25-53(47)55)62-33-17-29-56(46-20-7-4-8-21-46)63(62)59-28-12-11-26-54(59)45-18-5-3-6-19-45/h3-43H,1-2H3
InChIKeyVURKMAIPHSQLSR-UHFFFAOYSA-N
XLogP18.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.10
LogP ≤ 518.10
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-[3-(9,9-dimethylfluoren-1-yl)phenyl]-3-phenyl-2-(2-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168790399
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168790996
9,9-dimethyl-N-(4-phenanthren-2-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]fluoren-4-amine
CID 168789148
N-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168788936
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]naphthalen-2-amine
CID 168788393
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-2-(3-phenylphenyl)aniline
CID 168846186
N-(4-phenanthren-2-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]phenanthren-2-amine
CID 168789388
2-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(3-phenanthren-1-ylphenyl)aniline
CID 170217562
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(3-naphthalen-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168790731
9,9-dimethyl-N-[2-phenanthren-9-yl-3-(3-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 177274461
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789557
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 168790736

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline?
The IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline (CID 168789634) is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline.
What is the SMILES notation for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline?
The canonical SMILES for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline is CC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5ccccc5)c4-c4ccccc4-c4ccccc4)c3)c21.
What is the InChIKey of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline?
The InChIKey is VURKMAIPHSQLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H47N/c1-65(2)61-32-14-13-27-58(61)60-31-16-30-57(64(60)65)49-23-15-24-52(43-49)66(51-39-36-44(37-40-51)48-38-41-55-50(42-48)35-34-47-22-9-10-25-53(47)55)62-33-17-29-56(46-20-7-4-8-21-46)63(62)59-28-12-11-26-54(59)45-18-5-3-6-19-45/h3-43H,1-2H3.
What are the key properties of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline?
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline has a molecular weight of 842.10 g/mol, XLogP of 18.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline is sourced from PubChem (CID 168789634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).