14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile

C32H27N3O2 — CID 166882295

IUPAC14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)CCc2c(C#N)ccc(C#N)c2CC3)cc1
InChIInChI=1S/C32H27N3O2/c1-36-29-13-9-26(10-14-29)35(27-11-15-30(37-2)16-12-27)28-8-5-22-6-17-31-24(20-33)3-4-25(21-34)32(31)18-7-23(22)19-28/h3-5,8-16,19H,6-7,17-18H2,1-2H3
InChIKeyNQHDDQDROFHRKQ-UHFFFAOYSA-N
MW485.59 g/mol
LogP6.80
Rot. Bonds5

About 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile

14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile (PubChem CID 166882295) has the molecular formula C32H27N3O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile.

Molecular Properties

Compound Name14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile
PubChem CID166882295
Molecular FormulaC32H27N3O2
Molecular Weight485.59 g/mol
Exact Mass485.21
IUPAC Name14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)CCc2c(C#N)ccc(C#N)c2CC3)cc1
InChIInChI=1S/C32H27N3O2/c1-36-29-13-9-26(10-14-29)35(27-11-15-30(37-2)16-12-27)28-8-5-22-6-17-31-24(20-33)3-4-25(21-34)32(31)18-7-23(22)19-28/h3-5,8-16,19H,6-7,17-18H2,1-2H3
InChIKeyNQHDDQDROFHRKQ-UHFFFAOYSA-N
XLogP6.80
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile?
The IUPAC name of 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile (CID 166882295) is 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile.
What is the SMILES notation for 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile?
The canonical SMILES for 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile is COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)CCc2c(C#N)ccc(C#N)c2CC3)cc1.
What is the InChIKey of 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile?
The InChIKey is NQHDDQDROFHRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O2/c1-36-29-13-9-26(10-14-29)35(27-11-15-30(37-2)16-12-27)28-8-5-22-6-17-31-24(20-33)3-4-25(21-34)32(31)18-7-23(22)19-28/h3-5,8-16,19H,6-7,17-18H2,1-2H3.
What are the key properties of 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile?
14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile has a molecular weight of 485.59 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile is sourced from PubChem (CID 166882295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).