N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline

C67H47N — CID 170304780

IUPACN-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline
SMILESC1=C(N(c2cccc(-c3cccc4c3ccc3ccccc34)c2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)C=C(C2(c3ccccc3)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C67H47N/c1-3-20-46(21-4-1)56-36-16-23-48-24-17-38-62(66(48)56)61-34-11-14-41-65(61)68(52-29-15-25-49(44-52)55-35-19-37-57-54-31-8-7-22-47(54)42-43-58(55)57)53-30-18-28-51(45-53)67(50-26-5-2-6-27-50)63-39-12-9-32-59(63)60-33-10-13-40-64(60)67/h1-17,19-27,29-45H,18,28H2
InChIKeyHQWOKYWWHBQHBS-UHFFFAOYSA-N
MW866.12 g/mol
LogP17.90
Rot. Bonds8

About N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline

N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline (PubChem CID 170304780) has the molecular formula C67H47N and a molecular weight of 866.12 g/mol. Its IUPAC name is N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline.

Molecular Properties

Compound NameN-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline
PubChem CID170304780
Molecular FormulaC67H47N
Molecular Weight866.12 g/mol
Exact Mass865.37
IUPAC NameN-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline
SMILESC1=C(N(c2cccc(-c3cccc4c3ccc3ccccc34)c2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)C=C(C2(c3ccccc3)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C67H47N/c1-3-20-46(21-4-1)56-36-16-23-48-24-17-38-62(66(48)56)61-34-11-14-41-65(61)68(52-29-15-25-49(44-52)55-35-19-37-57-54-31-8-7-22-47(54)42-43-58(55)57)53-30-18-28-51(45-53)67(50-26-5-2-6-27-50)63-39-12-9-32-59(63)60-33-10-13-40-64(60)67/h1-17,19-27,29-45H,18,28H2
InChIKeyHQWOKYWWHBQHBS-UHFFFAOYSA-N
XLogP17.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.12
LogP ≤ 517.90
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-(9,9-diphenylfluoren-4-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303422
5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170304711
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 169064937
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline
CID 170290977
N-(3-phenanthren-3-ylphenyl)-N-(3-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 142614658
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline
CID 170303557
N-(4-naphthalen-1-ylphenyl)-N-phenyl-4-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline;N-[4-[4-(8-phenylnaphthalen-1-yl)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N,9,9-triphenyl-N-[4-[4-(8-phenylnaphthalen-1-yl)phenyl]phenyl]fluoren-2-amine
CID 159852016
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-2-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 169063961
2-(9,9-diphenylfluoren-3-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)aniline
CID 177121467
9,9-diphenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-4,4a-dihydrofluoren-2-amine
CID 170304185
N-phenanthren-9-yl-1-phenyl-N-(2-phenylphenyl)hexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-19-amine
CID 170118779
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 170303690

Frequently Asked Questions

What is the IUPAC name of N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline?
The IUPAC name of N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline (CID 170304780) is N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline.
What is the SMILES notation for N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline?
The canonical SMILES for N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline is C1=C(N(c2cccc(-c3cccc4c3ccc3ccccc34)c2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)C=C(C2(c3ccccc3)c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline?
The InChIKey is HQWOKYWWHBQHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47N/c1-3-20-46(21-4-1)56-36-16-23-48-24-17-38-62(66(48)56)61-34-11-14-41-65(61)68(52-29-15-25-49(44-52)55-35-19-37-57-54-31-8-7-22-47(54)42-43-58(55)57)53-30-18-28-51(45-53)67(50-26-5-2-6-27-50)63-39-12-9-32-59(63)60-33-10-13-40-64(60)67/h1-17,19-27,29-45H,18,28H2.
What are the key properties of N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline?
N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline has a molecular weight of 866.12 g/mol, XLogP of 17.90, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenanthren-1-ylphenyl)-N-[5-(9-phenylfluoren-9-yl)cyclohexa-1,5-dien-1-yl]-2-(8-phenylnaphthalen-1-yl)aniline is sourced from PubChem (CID 170304780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).