6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C36H22N5OP — CID 134336443

IUPAC6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESO=P(c1ccc2ccccc2c1)(c1ncc2ccccc2n1)c1cncc2c1c1ccccc1n1c3ccccc3nc21
InChIInChI=1S/C36H22N5OP/c42-43(26-18-17-23-9-1-2-10-24(23)19-26,36-38-20-25-11-3-5-13-29(25)40-36)33-22-37-21-28-34(33)27-12-4-7-15-31(27)41-32-16-8-6-14-30(32)39-35(28)41/h1-22H
InChIKeyFGLRNNDEGRWKOM-UHFFFAOYSA-N
MW571.58 g/mol
LogP6.92
Rot. Bonds3

About 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 134336443) has the molecular formula C36H22N5OP and a molecular weight of 571.58 g/mol. Its IUPAC name is 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID134336443
Molecular FormulaC36H22N5OP
Molecular Weight571.58 g/mol
Exact Mass571.16
IUPAC Name6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESO=P(c1ccc2ccccc2c1)(c1ncc2ccccc2n1)c1cncc2c1c1ccccc1n1c3ccccc3nc21
InChIInChI=1S/C36H22N5OP/c42-43(26-18-17-23-9-1-2-10-24(23)19-26,36-38-20-25-11-3-5-13-29(25)40-36)33-22-37-21-28-34(33)27-12-4-7-15-31(27)41-32-16-8-6-14-30(32)39-35(28)41/h1-22H
InChIKeyFGLRNNDEGRWKOM-UHFFFAOYSA-N
XLogP6.92
TPSA73.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

[18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane
CID 154586452
phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane
CID 154586435
4-(5-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 158866221
24-[naphthalen-2-yl(phenyl)phosphoryl]-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
CID 134336637
naphthalen-2-yl-phenyl-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)phosphane
CID 134336918
21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
CID 134336682
6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 134336465
4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 134309369
6-(2-dinaphthalen-2-ylphosphorylcarbazol-9-yl)benzimidazolo[1,2-c]quinazoline
CID 134509179
[6-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-13-yl)naphthalen-2-yl]-phenyl-quinazolin-2-yl-sulfanylidene-λ5-phosphane
CID 134453980
13-[6-[naphthalen-1-yl(phenyl)phosphoryl]naphthalen-2-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134453866
21-[pyridin-3-yl(pyridin-4-yl)phosphoryl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene
CID 134336659

Frequently Asked Questions

What is the IUPAC name of 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 134336443) is 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is O=P(c1ccc2ccccc2c1)(c1ncc2ccccc2n1)c1cncc2c1c1ccccc1n1c3ccccc3nc21.
What is the InChIKey of 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is FGLRNNDEGRWKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N5OP/c42-43(26-18-17-23-9-1-2-10-24(23)19-26,36-38-20-25-11-3-5-13-29(25)40-36)33-22-37-21-28-34(33)27-12-4-7-15-31(27)41-32-16-8-6-14-30(32)39-35(28)41/h1-22H.
What are the key properties of 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 571.58 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 134336443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).