N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline

C72H47NS — CID 169063836

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4)ccc3c3ccccc23)cc1
InChIInChI=1S/C72H47NS/c1-3-15-54(16-4-1)70-66-22-10-9-20-63(66)64-45-38-58(47-68(64)71(70)55-17-5-2-6-18-55)52-34-41-60(42-35-52)73(61-43-36-53(37-44-61)62-23-13-24-67-65-21-11-12-25-69(65)74-72(62)67)59-39-32-50(33-40-59)49-26-28-51(29-27-49)57-31-30-48-14-7-8-19-56(48)46-57/h1-47H
InChIKeyUCBSHKKHQHTQNP-UHFFFAOYSA-N
MW958.24 g/mol
LogP20.99
Rot. Bonds9

About N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline (PubChem CID 169063836) has the molecular formula C72H47NS and a molecular weight of 958.24 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
PubChem CID169063836
Molecular FormulaC72H47NS
Molecular Weight958.24 g/mol
Exact Mass957.34
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4)ccc3c3ccccc23)cc1
InChIInChI=1S/C72H47NS/c1-3-15-54(16-4-1)70-66-22-10-9-20-63(66)64-45-38-58(47-68(64)71(70)55-17-5-2-6-18-55)52-34-41-60(42-35-52)73(61-43-36-53(37-44-61)62-23-13-24-67-65-21-11-12-25-69(65)74-72(62)67)59-39-32-50(33-40-59)49-26-28-51(29-27-49)57-31-30-48-14-7-8-19-56(48)46-57/h1-47H
InChIKeyUCBSHKKHQHTQNP-UHFFFAOYSA-N
XLogP20.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.24
LogP ≤ 520.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064173
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
CID 169065539
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-6-phenylnaphthalen-2-amine
CID 169062517
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3-naphthalen-2-yl-5-phenylphenyl)phenyl]aniline
CID 70808692
N-(3-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064842
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169063761
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-(4-dibenzothiophen-4-ylphenyl)-N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-2,6-diphenylaniline
CID 169065383
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 169065390
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-4-naphthalen-2-yl-N-phenylaniline
CID 154960998
2,6-di(dibenzothiophen-4-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 122646680
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 169062474

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline (CID 169063836) is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5)c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4)ccc3c3ccccc23)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline?
The InChIKey is UCBSHKKHQHTQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47NS/c1-3-15-54(16-4-1)70-66-22-10-9-20-63(66)64-45-38-58(47-68(64)71(70)55-17-5-2-6-18-55)52-34-41-60(42-35-52)73(61-43-36-53(37-44-61)62-23-13-24-67-65-21-11-12-25-69(65)74-72(62)67)59-39-32-50(33-40-59)49-26-28-51(29-27-49)57-31-30-48-14-7-8-19-56(48)46-57/h1-47H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline?
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline has a molecular weight of 958.24 g/mol, XLogP of 20.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline is sourced from PubChem (CID 169063836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).