4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile

C50H29N4O2P — CID 166998966

IUPAC4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2C32c3ccccc3P(=O)(c3ccccc3)c3cc4oc5ccccc5c4cc32)cc(C#N)n1
InChIInChI=1S/C50H29N4O2P/c51-30-34-25-33(26-35(31-52)53-34)32-23-24-41-45(27-32)54(36-13-3-1-4-14-36)44-20-10-8-18-40(44)50(41)42-19-9-12-22-48(42)57(55,37-15-5-2-6-16-37)49-29-47-39(28-43(49)50)38-17-7-11-21-46(38)56-47/h1-29H
InChIKeyLHQILLBQPOERRG-UHFFFAOYSA-N
MW748.78 g/mol
LogP10.51
Rot. Bonds3

About 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile

4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile (PubChem CID 166998966) has the molecular formula C50H29N4O2P and a molecular weight of 748.78 g/mol. Its IUPAC name is 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile.

Molecular Properties

Compound Name4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile
PubChem CID166998966
Molecular FormulaC50H29N4O2P
Molecular Weight748.78 g/mol
Exact Mass748.20
IUPAC Name4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2C32c3ccccc3P(=O)(c3ccccc3)c3cc4oc5ccccc5c4cc32)cc(C#N)n1
InChIInChI=1S/C50H29N4O2P/c51-30-34-25-33(26-35(31-52)53-34)32-23-24-41-45(27-32)54(36-13-3-1-4-14-36)44-20-10-8-18-40(44)50(41)42-19-9-12-22-48(42)57(55,37-15-5-2-6-16-37)49-29-47-39(28-43(49)50)38-17-7-11-21-46(38)56-47/h1-29H
InChIKeyLHQILLBQPOERRG-UHFFFAOYSA-N
XLogP10.51
TPSA93.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.78
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile?
The IUPAC name of 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile (CID 166998966) is 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile.
What is the SMILES notation for 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile?
The canonical SMILES for 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile is N#Cc1cc(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2C32c3ccccc3P(=O)(c3ccccc3)c3cc4oc5ccccc5c4cc32)cc(C#N)n1.
What is the InChIKey of 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile?
The InChIKey is LHQILLBQPOERRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N4O2P/c51-30-34-25-33(26-35(31-52)53-34)32-23-24-41-45(27-32)54(36-13-3-1-4-14-36)44-20-10-8-18-40(44)50(41)42-19-9-12-22-48(42)57(55,37-15-5-2-6-16-37)49-29-47-39(28-43(49)50)38-17-7-11-21-46(38)56-47/h1-29H.
What are the key properties of 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile?
4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile has a molecular weight of 748.78 g/mol, XLogP of 10.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(14-oxo-10',14-diphenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-3'-yl)pyridine-2,6-dicarbonitrile is sourced from PubChem (CID 166998966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).