21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile

C52H30N2 — CID 143805589

IUPAC21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile
SMILESC=Cc1c(C=C)c2cc(-c3ccc(-c4cc5c6ccccc6c6cc(C#N)ccc6c5c5ccccc45)cc3)c3ccccc3c2c2ccc(C#N)cc12
InChIInChI=1S/C52H30N2/c1-3-35-36(4-2)49-27-45(39-13-7-9-15-41(39)51(49)43-23-17-31(29-53)25-47(35)43)33-19-21-34(22-20-33)46-28-50-38-12-6-5-11-37(38)48-26-32(30-54)18-24-44(48)52(50)42-16-10-8-14-40(42)46/h3-28H,1-2H2
InChIKeyNJPSTVOLBAHLPY-UHFFFAOYSA-N
MW682.83 g/mol
LogP14.12
Rot. Bonds4

About 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile

21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile (PubChem CID 143805589) has the molecular formula C52H30N2 and a molecular weight of 682.83 g/mol. Its IUPAC name is 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile.

Molecular Properties

Compound Name21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile
PubChem CID143805589
Molecular FormulaC52H30N2
Molecular Weight682.83 g/mol
Exact Mass682.24
IUPAC Name21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile
SMILESC=Cc1c(C=C)c2cc(-c3ccc(-c4cc5c6ccccc6c6cc(C#N)ccc6c5c5ccccc45)cc3)c3ccccc3c2c2ccc(C#N)cc12
InChIInChI=1S/C52H30N2/c1-3-35-36(4-2)49-27-45(39-13-7-9-15-41(39)51(49)43-23-17-31(29-53)25-47(35)43)33-19-21-34(22-20-33)46-28-50-38-12-6-5-11-37(38)48-26-32(30-54)18-24-44(48)52(50)42-16-10-8-14-40(42)46/h3-28H,1-2H2
InChIKeyNJPSTVOLBAHLPY-UHFFFAOYSA-N
XLogP14.12
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile?
The IUPAC name of 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile (CID 143805589) is 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile.
What is the SMILES notation for 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile?
The canonical SMILES for 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile is C=Cc1c(C=C)c2cc(-c3ccc(-c4cc5c6ccccc6c6cc(C#N)ccc6c5c5ccccc45)cc3)c3ccccc3c2c2ccc(C#N)cc12.
What is the InChIKey of 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile?
The InChIKey is NJPSTVOLBAHLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2/c1-3-35-36(4-2)49-27-45(39-13-7-9-15-41(39)51(49)43-23-17-31(29-53)25-47(35)43)33-19-21-34(22-20-33)46-28-50-38-12-6-5-11-37(38)48-26-32(30-54)18-24-44(48)52(50)42-16-10-8-14-40(42)46/h3-28H,1-2H2.
What are the key properties of 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile?
21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile has a molecular weight of 682.83 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile is sourced from PubChem (CID 143805589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).