5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile

C48H29N3 — CID 164528981

IUPAC5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile
SMILESN#Cc1cc2c(cc1-c1cc3c(c4c1C=CCC4)CCC=C3)c1cccc3c4cc(-c5cc6ccccc6c6ccccc56)c(C#N)cc4n2c13
InChIInChI=1S/C48H29N3/c49-26-30-22-46-44(24-40(30)42-20-28-10-1-3-12-32(28)34-14-5-7-16-36(34)42)38-18-9-19-39-45-25-41(31(27-50)23-47(45)51(46)48(38)39)43-21-29-11-2-4-13-33(29)35-15-6-8-17-37(35)43/h1-3,5,7-12,14,16-25H,4,6,13,15H2
InChIKeyUCSOVSYVSUBZEM-UHFFFAOYSA-N
MW647.78 g/mol
LogP12.14
Rot. Bonds2

About 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile

5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile (PubChem CID 164528981) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile.

Molecular Properties

Compound Name5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile
PubChem CID164528981
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile
SMILESN#Cc1cc2c(cc1-c1cc3c(c4c1C=CCC4)CCC=C3)c1cccc3c4cc(-c5cc6ccccc6c6ccccc56)c(C#N)cc4n2c13
InChIInChI=1S/C48H29N3/c49-26-30-22-46-44(24-40(30)42-20-28-10-1-3-12-32(28)34-14-5-7-16-36(34)42)38-18-9-19-39-45-25-41(31(27-50)23-47(45)51(46)48(38)39)43-21-29-11-2-4-13-33(29)35-15-6-8-17-37(35)43/h1-3,5,7-12,14,16-25H,4,6,13,15H2
InChIKeyUCSOVSYVSUBZEM-UHFFFAOYSA-N
XLogP12.14
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile with MolForge

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Related Compounds

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CID 139574671
26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
CID 89063886
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Frequently Asked Questions

What is the IUPAC name of 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile?
The IUPAC name of 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile (CID 164528981) is 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile.
What is the SMILES notation for 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile?
The canonical SMILES for 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile is N#Cc1cc2c(cc1-c1cc3c(c4c1C=CCC4)CCC=C3)c1cccc3c4cc(-c5cc6ccccc6c6ccccc56)c(C#N)cc4n2c13.
What is the InChIKey of 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile?
The InChIKey is UCSOVSYVSUBZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c49-26-30-22-46-44(24-40(30)42-20-28-10-1-3-12-32(28)34-14-5-7-16-36(34)42)38-18-9-19-39-45-25-41(31(27-50)23-47(45)51(46)48(38)39)43-21-29-11-2-4-13-33(29)35-15-6-8-17-37(35)43/h1-3,5,7-12,14,16-25H,4,6,13,15H2.
What are the key properties of 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile?
5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile has a molecular weight of 647.78 g/mol, XLogP of 12.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile is sourced from PubChem (CID 164528981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).