12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C27H18N4 — CID 58979984

IUPAC12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILES[C-]#[N+]c1ccc2c(n1)-c1nc(C#N)ccc1C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C27H18N4/c1-17-4-8-19(9-5-17)27(20-10-6-18(2)7-11-20)22-13-12-21(16-28)30-25(22)26-23(27)14-15-24(29-3)31-26/h4-15H,1-2H3
InChIKeyUPFZLNSMOSSAFH-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.88
Rot. Bonds2

About 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58979984) has the molecular formula C27H18N4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58979984
Molecular FormulaC27H18N4
Molecular Weight398.47 g/mol
Exact Mass398.15
IUPAC Name12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILES[C-]#[N+]c1ccc2c(n1)-c1nc(C#N)ccc1C2(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C27H18N4/c1-17-4-8-19(9-5-17)27(20-10-6-18(2)7-11-20)22-13-12-21(16-28)30-25(22)26-23(27)14-15-24(29-3)31-26/h4-15H,1-2H3
InChIKeyUPFZLNSMOSSAFH-UHFFFAOYSA-N
XLogP5.88
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

9-isocyano-1,10-phenanthroline-2-carbonitrile
CID 58979970
4,12-dibromo-8,8-bis[4-(trifluoromethyl)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dibromo-8-(4-isocyanophenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]benzonitrile
CID 158635598
8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58979966
4,12-diiodo-8,8-bis(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59757609
5-[4-[10'-[4-(6-isocyano-3-pyridinyl)phenyl]-9,9'-spirobi[acridine]-10-yl]phenyl]pyridine-2-carbonitrile
CID 153437557
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile
CID 140826510
5-[3-[4-[3-(6-cyano-3-pyridinyl)phenyl]-6-[3-(6-isocyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
CID 140769431
ethane;5-methylpyridine-2-carbonitrile
CID 143546182
4-[8-(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-bis[4-[8-(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]aniline
CID 122230126
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
9-(4-methoxyphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 59982767
2-bromo-6-isocyano-3-methylpyridine
CID 59738836

Frequently Asked Questions

What is the IUPAC name of 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58979984) is 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is [C-]#[N+]c1ccc2c(n1)-c1nc(C#N)ccc1C2(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is UPFZLNSMOSSAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4/c1-17-4-8-19(9-5-17)27(20-10-6-18(2)7-11-20)22-13-12-21(16-28)30-25(22)26-23(27)14-15-24(29-3)31-26/h4-15H,1-2H3.
What are the key properties of 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 398.47 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-isocyano-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58979984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).