3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile

C44H25N3 — CID 164528974

IUPAC3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile
SMILESN#Cc1cc(-c2ccccc2)c2c3cccc4c5c(-c6ccccc6)cc(C#N)c(-c6ccccc6)c5n(c2c1-c1ccccc1)c34
InChIInChI=1S/C44H25N3/c45-26-32-24-36(28-14-5-1-6-15-28)40-34-22-13-23-35-41-37(29-16-7-2-8-17-29)25-33(27-46)39(31-20-11-4-12-21-31)44(41)47(42(34)35)43(40)38(32)30-18-9-3-10-19-30/h1-25H
InChIKeyHOLMVCSUOAGSFT-UHFFFAOYSA-N
MW595.71 g/mol
LogP11.25
Rot. Bonds4

About 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile

3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile (PubChem CID 164528974) has the molecular formula C44H25N3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile.

Molecular Properties

Compound Name3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile
PubChem CID164528974
Molecular FormulaC44H25N3
Molecular Weight595.71 g/mol
Exact Mass595.20
IUPAC Name3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile
SMILESN#Cc1cc(-c2ccccc2)c2c3cccc4c5c(-c6ccccc6)cc(C#N)c(-c6ccccc6)c5n(c2c1-c1ccccc1)c34
InChIInChI=1S/C44H25N3/c45-26-32-24-36(28-14-5-1-6-15-28)40-34-22-13-23-35-41-37(29-16-7-2-8-17-29)25-33(27-46)39(31-20-11-4-12-21-31)44(41)47(42(34)35)43(40)38(32)30-18-9-3-10-19-30/h1-25H
InChIKeyHOLMVCSUOAGSFT-UHFFFAOYSA-N
XLogP11.25
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile?
The IUPAC name of 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile (CID 164528974) is 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile.
What is the SMILES notation for 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile?
The canonical SMILES for 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile is N#Cc1cc(-c2ccccc2)c2c3cccc4c5c(-c6ccccc6)cc(C#N)c(-c6ccccc6)c5n(c2c1-c1ccccc1)c34.
What is the InChIKey of 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile?
The InChIKey is HOLMVCSUOAGSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3/c45-26-32-24-36(28-14-5-1-6-15-28)40-34-22-13-23-35-41-37(29-16-7-2-8-17-29)25-33(27-46)39(31-20-11-4-12-21-31)44(41)47(42(34)35)43(40)38(32)30-18-9-3-10-19-30/h1-25H.
What are the key properties of 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile?
3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile has a molecular weight of 595.71 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,14,17-tetraphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene-4,16-dicarbonitrile is sourced from PubChem (CID 164528974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).