3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile

C70H52N4 — CID 89056864

IUPAC3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile
SMILESCc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3cccc(C#N)c3)c3ccc(-c4ccc(C)cc4)cc3-c3ccc(C)cc3)C=C5)c3cccc(C#N)c3)c(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C70H52N4/c1-45-11-19-51(20-12-45)57-31-37-67(63(41-57)53-23-15-47(3)16-24-53)73(59-9-5-7-49(39-59)43-71)65-35-29-55-28-34-62-66(36-30-56-27-33-61(65)69(55)70(56)62)74(60-10-6-8-50(40-60)44-72)68-38-32-58(52-21-13-46(2)14-22-52)42-64(68)54-25-17-48(4)18-26-54/h5-42,65,70H,1-4H3
InChIKeyMBTSSODLEAAACC-UHFFFAOYSA-N
MW949.21 g/mol
LogP17.42
Rot. Bonds10

About 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile

3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile (PubChem CID 89056864) has the molecular formula C70H52N4 and a molecular weight of 949.21 g/mol. Its IUPAC name is 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile
PubChem CID89056864
Molecular FormulaC70H52N4
Molecular Weight949.21 g/mol
Exact Mass948.42
IUPAC Name3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile
SMILESCc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3cccc(C#N)c3)c3ccc(-c4ccc(C)cc4)cc3-c3ccc(C)cc3)C=C5)c3cccc(C#N)c3)c(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C70H52N4/c1-45-11-19-51(20-12-45)57-31-37-67(63(41-57)53-23-15-47(3)16-24-53)73(59-9-5-7-49(39-59)43-71)65-35-29-55-28-34-62-66(36-30-56-27-33-61(65)69(55)70(56)62)74(60-10-6-8-50(40-60)44-72)68-38-32-58(52-21-13-46(2)14-22-52)42-64(68)54-25-17-48(4)18-26-54/h5-42,65,70H,1-4H3
InChIKeyMBTSSODLEAAACC-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

Analyze 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile?
The IUPAC name of 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) is 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile.
What is the SMILES notation for 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile?
The canonical SMILES for 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile is Cc1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3cccc(C#N)c3)c3ccc(-c4ccc(C)cc4)cc3-c3ccc(C)cc3)C=C5)c3cccc(C#N)c3)c(-c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile?
The InChIKey is MBTSSODLEAAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52N4/c1-45-11-19-51(20-12-45)57-31-37-67(63(41-57)53-23-15-47(3)16-24-53)73(59-9-5-7-49(39-59)43-71)65-35-29-55-28-34-62-66(36-30-56-27-33-61(65)69(55)70(56)62)74(60-10-6-8-50(40-60)44-72)68-38-32-58(52-21-13-46(2)14-22-52)42-64(68)54-25-17-48(4)18-26-54/h5-42,65,70H,1-4H3.
What are the key properties of 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile?
3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-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 3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile is sourced from PubChem (CID 89056864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).