4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile

C50H42N4 — CID 88561154

IUPAC4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile
SMILESCc1cc(N(c2ccc(C#N)cc2)c2ccc(C(C)C)cc2)c2ccc3c(C)cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)c4ccc1c2c34
InChIInChI=1S/C50H42N4/c1-31(2)37-11-19-41(20-12-37)53(39-15-7-35(29-51)8-16-39)47-27-33(5)43-24-26-46-48(28-34(6)44-23-25-45(47)49(43)50(44)46)54(40-17-9-36(30-52)10-18-40)42-21-13-38(14-22-42)32(3)4/h7-28,31-32H,1-6H3
InChIKeyUNPOUHJFNDUPNC-UHFFFAOYSA-N
MW698.91 g/mol
LogP14.13
Rot. Bonds8

About 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile

4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile (PubChem CID 88561154) has the molecular formula C50H42N4 and a molecular weight of 698.91 g/mol. Its IUPAC name is 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile
PubChem CID88561154
Molecular FormulaC50H42N4
Molecular Weight698.91 g/mol
Exact Mass698.34
IUPAC Name4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile
SMILESCc1cc(N(c2ccc(C#N)cc2)c2ccc(C(C)C)cc2)c2ccc3c(C)cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)c4ccc1c2c34
InChIInChI=1S/C50H42N4/c1-31(2)37-11-19-41(20-12-37)53(39-15-7-35(29-51)8-16-39)47-27-33(5)43-24-26-46-48(28-34(6)44-23-25-45(47)49(43)50(44)46)54(40-17-9-36(30-52)10-18-40)42-21-13-38(14-22-42)32(3)4/h7-28,31-32H,1-6H3
InChIKeyUNPOUHJFNDUPNC-UHFFFAOYSA-N
XLogP14.13
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile?
The IUPAC name of 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile (CID 88561154) is 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile.
What is the SMILES notation for 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile?
The canonical SMILES for 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile is Cc1cc(N(c2ccc(C#N)cc2)c2ccc(C(C)C)cc2)c2ccc3c(C)cc(N(c4ccc(C#N)cc4)c4ccc(C(C)C)cc4)c4ccc1c2c34.
What is the InChIKey of 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile?
The InChIKey is UNPOUHJFNDUPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4/c1-31(2)37-11-19-41(20-12-37)53(39-15-7-35(29-51)8-16-39)47-27-33(5)43-24-26-46-48(28-34(6)44-23-25-45(47)49(43)50(44)46)54(40-17-9-36(30-52)10-18-40)42-21-13-38(14-22-42)32(3)4/h7-28,31-32H,1-6H3.
What are the key properties of 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile?
4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile has a molecular weight of 698.91 g/mol, XLogP of 14.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 88561154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).