N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline

C65H47N — CID 167234117

IUPACN-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4-c4ccccc4)cc3)c21
InChIInChI=1S/C65H47N/c1-65(2)62-30-14-13-27-59(62)60-29-16-28-56(64(60)65)47-33-38-53(39-34-47)66(52-36-31-45(32-37-52)49-23-15-22-48(41-49)44-17-5-3-6-18-44)63-43-51(35-40-55(63)46-19-7-4-8-20-46)61-42-50-21-9-10-24-54(50)57-25-11-12-26-58(57)61/h3-43H,1-2H3
InChIKeyPUJAWJXWTMACQV-UHFFFAOYSA-N
MW842.10 g/mol
LogP18.10
Rot. Bonds8

About N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline

N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 167234117) has the molecular formula C65H47N and a molecular weight of 842.10 g/mol. Its IUPAC name is N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
PubChem CID167234117
Molecular FormulaC65H47N
Molecular Weight842.10 g/mol
Exact Mass841.37
IUPAC NameN-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4-c4ccccc4)cc3)c21
InChIInChI=1S/C65H47N/c1-65(2)62-30-14-13-27-59(62)60-29-16-28-56(64(60)65)47-33-38-53(39-34-47)66(52-36-31-45(32-37-52)49-23-15-22-48(41-49)44-17-5-3-6-18-44)63-43-51(35-40-55(63)46-19-7-4-8-20-46)61-42-50-21-9-10-24-54(50)57-25-11-12-26-58(57)61/h3-43H,1-2H3
InChIKeyPUJAWJXWTMACQV-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-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167234037
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-2-(3-phenylphenyl)aniline
CID 168846186
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-2,5-dinaphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 167234954
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 155303624
9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-3-amine;N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 158155243
9,9-dimethyl-N-(2-phenanthren-9-yl-5-phenylphenyl)-N-(3-phenylphenyl)fluoren-2-amine
CID 174306082
9,9-dimethyl-N-[2-phenanthren-9-yl-3-(3-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 177274461
N-(9,9-dimethylfluoren-2-yl)-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304715
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-(4-phenanthren-9-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789557
9,9-dimethyl-7-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 58050458
4-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline
CID 170215708

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?
The IUPAC name of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline (CID 167234117) is N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline is CC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4-c4ccccc4)cc3)c21.
What is the InChIKey of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?
The InChIKey is PUJAWJXWTMACQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H47N/c1-65(2)62-30-14-13-27-59(62)60-29-16-28-56(64(60)65)47-33-38-53(39-34-47)66(52-36-31-45(32-37-52)49-23-15-22-48(41-49)44-17-5-3-6-18-44)63-43-51(35-40-55(63)46-19-7-4-8-20-46)61-42-50-21-9-10-24-54(50)57-25-11-12-26-58(57)61/h3-43H,1-2H3.
What are the key properties of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]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-[4-(9,9-dimethylfluoren-1-yl)phenyl]-5-phenanthren-9-yl-2-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 167234117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).