[3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone

C77H52N4O — CID 123388565

IUPAC[3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone
SMILESO=C(c1cc(N(c2ccccc2)c2c#ccc3ccccc23)cc(N(c2ccccc2)c2cccc3ccccc23)c1)c1cc(N(c2ccccc2)c2cccc3ccccc23)cc(N(c2ccccc2)c2cccc3ccccc23)c1
InChIInChI=1S/C77H52N4O/c82-77(59-49-65(78(61-33-5-1-6-34-61)73-45-21-29-55-25-13-17-41-69(55)73)53-66(50-59)79(62-35-7-2-8-36-62)74-46-22-30-56-26-14-18-42-70(56)74)60-51-67(80(63-37-9-3-10-38-63)75-47-23-31-57-27-15-19-43-71(57)75)54-68(52-60)81(64-39-11-4-12-40-64)76-48-24-32-58-28-16-20-44-72(58)76/h1-23,25-47,49-54H
InChIKeyYTBJWCKWWPTZMO-UHFFFAOYSA-N
MW1049.29 g/mol
LogP21.01
Rot. Bonds14

About [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone

[3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone (PubChem CID 123388565) has the molecular formula C77H52N4O and a molecular weight of 1049.29 g/mol. Its IUPAC name is [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone.

Molecular Properties

Compound Name[3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone
PubChem CID123388565
Molecular FormulaC77H52N4O
Molecular Weight1049.29 g/mol
Exact Mass1048.41
IUPAC Name[3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone
SMILESO=C(c1cc(N(c2ccccc2)c2c#ccc3ccccc23)cc(N(c2ccccc2)c2cccc3ccccc23)c1)c1cc(N(c2ccccc2)c2cccc3ccccc23)cc(N(c2ccccc2)c2cccc3ccccc23)c1
InChIInChI=1S/C77H52N4O/c82-77(59-49-65(78(61-33-5-1-6-34-61)73-45-21-29-55-25-13-17-41-69(55)73)53-66(50-59)79(62-35-7-2-8-36-62)74-46-22-30-56-26-14-18-42-70(56)74)60-51-67(80(63-37-9-3-10-38-63)75-47-23-31-57-27-15-19-43-71(57)75)54-68(52-60)81(64-39-11-4-12-40-64)76-48-24-32-58-28-16-20-44-72(58)76/h1-23,25-47,49-54H
InChIKeyYTBJWCKWWPTZMO-UHFFFAOYSA-N
XLogP21.01
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.29
LogP ≤ 521.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis[3,5-bis(N-naphthalen-1-ylanilino)phenyl]methanone
CID 58240005
N,N-diphenylnaphthalen-1-amine
CID 11392281
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
1-N-[4-[4-(N-naphthalen-1-ylanilino)-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]-1-N,4-N,4-N-tris[4-(N-naphthalen-1-ylanilino)phenyl]benzene-1,4-diamine
CID 122607218
4-N-naphthalen-1-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 22218375
3-N-naphthalen-1-yl-5-[4-(N-naphthalen-1-ylanilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 69120813
N-[4-[2-[4-(N-naphthalen-1-ylanilino)phenyl]-1,2-diphenylethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 176548656
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612738
1,1'-biphenyl;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 172802336
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 59650467
N,N-diphenyl-4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]aniline;N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]naphthalen-1-amine
CID 160952409
N-[4-[4-[N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-4-[4-[4-(N-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 155471012

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone?
The IUPAC name of [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone (CID 123388565) is [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone.
What is the SMILES notation for [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone?
The canonical SMILES for [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone is O=C(c1cc(N(c2ccccc2)c2c#ccc3ccccc23)cc(N(c2ccccc2)c2cccc3ccccc23)c1)c1cc(N(c2ccccc2)c2cccc3ccccc23)cc(N(c2ccccc2)c2cccc3ccccc23)c1.
What is the InChIKey of [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone?
The InChIKey is YTBJWCKWWPTZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H52N4O/c82-77(59-49-65(78(61-33-5-1-6-34-61)73-45-21-29-55-25-13-17-41-69(55)73)53-66(50-59)79(62-35-7-2-8-36-62)74-46-22-30-56-26-14-18-42-70(56)74)60-51-67(80(63-37-9-3-10-38-63)75-47-23-31-57-27-15-19-43-71(57)75)54-68(52-60)81(64-39-11-4-12-40-64)76-48-24-32-58-28-16-20-44-72(58)76/h1-23,25-47,49-54H.
What are the key properties of [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone?
[3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone has a molecular weight of 1049.29 g/mol, XLogP of 21.01, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(N-naphthalen-1-ylanilino)phenyl]-[3-[N-(2,3-didehydronaphthalen-1-yl)anilino]-5-(N-naphthalen-1-ylanilino)phenyl]methanone is sourced from PubChem (CID 123388565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).