4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile

C70H52N4 — CID 89056823

IUPAC4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile
SMILESCc1ccccc1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(C#N)cc2)c2ccc(-c3ccccc3C)cc2-c2ccccc2C)C=C4)c2ccc(C#N)cc2)c(-c2ccccc2C)c1
InChIInChI=1S/C70H52N4/c1-45-13-5-9-17-57(45)53-29-39-67(63(41-53)59-19-11-7-15-47(59)3)73(55-31-21-49(43-71)22-32-55)65-37-27-51-26-36-62-66(38-28-52-25-35-61(65)69(51)70(52)62)74(56-33-23-50(44-72)24-34-56)68-40-30-54(58-18-10-6-14-46(58)2)42-64(68)60-20-12-8-16-48(60)4/h5-42,65,70H,1-4H3
InChIKeyCXWPWRNZWBXWSZ-UHFFFAOYSA-N
MW949.21 g/mol
LogP17.42
Rot. Bonds10

About 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile

4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile (PubChem CID 89056823) has the molecular formula C70H52N4 and a molecular weight of 949.21 g/mol. Its IUPAC name is 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile
PubChem CID89056823
Molecular FormulaC70H52N4
Molecular Weight949.21 g/mol
Exact Mass948.42
IUPAC Name4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile
SMILESCc1ccccc1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(C#N)cc2)c2ccc(-c3ccccc3C)cc2-c2ccccc2C)C=C4)c2ccc(C#N)cc2)c(-c2ccccc2C)c1
InChIInChI=1S/C70H52N4/c1-45-13-5-9-17-57(45)53-29-39-67(63(41-53)59-19-11-7-15-47(59)3)73(55-31-21-49(43-71)22-32-55)65-37-27-51-26-36-62-66(38-28-52-25-35-61(65)69(51)70(52)62)74(56-33-23-50(44-72)24-34-56)68-40-30-54(58-18-10-6-14-46(58)2)42-64(68)60-20-12-8-16-48(60)4/h5-42,65,70H,1-4H3
InChIKeyCXWPWRNZWBXWSZ-UHFFFAOYSA-N
XLogP17.42
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.21
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(2,4-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-4-(2,4-dimethylphenyl)-2-(2-methylphenyl)anilino]benzonitrile
CID 158413014
3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile
CID 90429430
3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile
CID 89056864
1-N,6-N-bis(2,4-dinaphthalen-1-ylphenyl)-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine
CID 59357557
1-N,6-N-bis[2,4-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(4-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(4-trimethylsilylphenyl)anilino]benzonitrile
CID 158341766
1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358050
1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358117
3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile
CID 59357713
1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358029
1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[2-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358105
1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile
CID 161448928
4-[3-[5,17-bis(2-methylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]phenyl]benzonitrile
CID 163914718

Frequently Asked Questions

What is the IUPAC name of 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile?
The IUPAC name of 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile (CID 89056823) is 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile.
What is the SMILES notation for 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile?
The canonical SMILES for 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile is Cc1ccccc1-c1ccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2ccc(C#N)cc2)c2ccc(-c3ccccc3C)cc2-c2ccccc2C)C=C4)c2ccc(C#N)cc2)c(-c2ccccc2C)c1.
What is the InChIKey of 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile?
The InChIKey is CXWPWRNZWBXWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52N4/c1-45-13-5-9-17-57(45)53-29-39-67(63(41-53)59-19-11-7-15-47(59)3)73(55-31-21-49(43-71)22-32-55)65-37-27-51-26-36-62-66(38-28-52-25-35-61(65)69(51)70(52)62)74(56-33-23-50(44-72)24-34-56)68-40-30-54(58-18-10-6-14-46(58)2)42-64(68)60-20-12-8-16-48(60)4/h5-42,65,70H,1-4H3.
What are the key properties of 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile?
4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile has a molecular weight of 949.21 g/mol, XLogP of 17.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[6-(N-[2,4-bis(2-methylphenyl)phenyl]-4-cyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(2-methylphenyl)anilino]benzonitrile is sourced from PubChem (CID 89056823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).