4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile

C48H31N — CID 153275974

IUPAC4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile
SMILESCC1(C)c2cc(-c3ccc(C#N)cc3)ccc2-c2ccc3c4c(ccc1c24)-c1c-3c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C48H31N/c1-48(2)40-26-25-39-44-38(24-23-37(45(40)44)34-22-21-33(27-41(34)48)30-19-17-29(28-49)18-20-30)46-42(31-11-5-3-6-12-31)35-15-9-10-16-36(35)43(47(39)46)32-13-7-4-8-14-32/h3-27H,1-2H3
InChIKeyAZPOMRJMZKUCSV-UHFFFAOYSA-N
MW621.78 g/mol
LogP12.82
Rot. Bonds3

About 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile

4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile (PubChem CID 153275974) has the molecular formula C48H31N and a molecular weight of 621.78 g/mol. Its IUPAC name is 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile.

Molecular Properties

Compound Name4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile
PubChem CID153275974
Molecular FormulaC48H31N
Molecular Weight621.78 g/mol
Exact Mass621.25
IUPAC Name4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile
SMILESCC1(C)c2cc(-c3ccc(C#N)cc3)ccc2-c2ccc3c4c(ccc1c24)-c1c-3c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C48H31N/c1-48(2)40-26-25-39-44-38(24-23-37(45(40)44)34-22-21-33(27-41(34)48)30-19-17-29(28-49)18-20-30)46-42(31-11-5-3-6-12-31)35-15-9-10-16-36(35)43(47(39)46)32-13-7-4-8-14-32/h3-27H,1-2H3
InChIKeyAZPOMRJMZKUCSV-UHFFFAOYSA-N
XLogP12.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile with MolForge

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Related Compounds

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7-[4-[7-(4-cyanophenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile?
The IUPAC name of 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile (CID 153275974) is 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile.
What is the SMILES notation for 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile?
The canonical SMILES for 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile is CC1(C)c2cc(-c3ccc(C#N)cc3)ccc2-c2ccc3c4c(ccc1c24)-c1c-3c(-c2ccccc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile?
The InChIKey is AZPOMRJMZKUCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N/c1-48(2)40-26-25-39-44-38(24-23-37(45(40)44)34-22-21-33(27-41(34)48)30-19-17-29(28-49)18-20-30)46-42(31-11-5-3-6-12-31)35-15-9-10-16-36(35)43(47(39)46)32-13-7-4-8-14-32/h3-27H,1-2H3.
What are the key properties of 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile?
4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile has a molecular weight of 621.78 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(22,22-dimethyl-3,10-diphenyl-19-heptacyclo[13.10.2.02,11.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,10,12(26),13,15(27),16(21),17,19,23-tridecaenyl)benzonitrile is sourced from PubChem (CID 153275974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).