2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine

C28H17N2O2P — CID 144878740

IUPAC2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine
SMILESc1cnc(-c2cccc(-c3cc4c5c(c3)Oc3ccccc3P5c3ccccc3O4)c2)nc1
InChIInChI=1S/C28H17N2O2P/c1-3-11-25-21(9-1)31-23-16-20(18-7-5-8-19(15-18)28-29-13-6-14-30-28)17-24-27(23)33(25)26-12-4-2-10-22(26)32-24/h1-17H
InChIKeyBFGLDQPEFNKCFO-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.78
Rot. Bonds2

About 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine

2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine (PubChem CID 144878740) has the molecular formula C28H17N2O2P and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine
PubChem CID144878740
Molecular FormulaC28H17N2O2P
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine
SMILESc1cnc(-c2cccc(-c3cc4c5c(c3)Oc3ccccc3P5c3ccccc3O4)c2)nc1
InChIInChI=1S/C28H17N2O2P/c1-3-11-25-21(9-1)31-23-16-20(18-7-5-8-19(15-18)28-29-13-6-14-30-28)17-24-27(23)33(25)26-12-4-2-10-22(26)32-24/h1-17H
InChIKeyBFGLDQPEFNKCFO-UHFFFAOYSA-N
XLogP5.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine with MolForge

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Related Compounds

15-(3,5-diphenylphenyl)-12,18-dioxa-1-phosphahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
CID 144879376
3-[4-[18-(4-pyridin-3-ylphenyl)-8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]phenyl]pyridine
CID 144879283
2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 158485358
2,4-diphenyl-6-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,3,5-triazine
CID 130184133
2-methylpropane;2-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 158374042
9-[4-(16,22-dioxa-1-phosphaheptacyclo[15.11.1.02,15.03,8.09,14.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaen-19-yl)phenyl]carbazole
CID 144879175
10-[3,5-di(pyrimidin-2-yl)phenyl]phenoxazine
CID 58251203
N-phenyl-3-pyrimidin-2-yl-N-(3-pyrimidin-2-ylphenyl)aniline
CID 157447989
2-[3-[4-phenyl-6-(4-phenylphenyl)-2-pyridinyl]phenyl]pyrimidine
CID 129292675
2-phenylpyrimidine
CID 593578
2-[3,5-di(pyrimidin-2-yl)phenyl]pyrimidine
CID 59133455
2,5-di(phenoxaphosphinin-10-yl)-1,3,4-oxadiazole
CID 118524630

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine?
The IUPAC name of 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine (CID 144878740) is 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine?
The canonical SMILES for 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine is c1cnc(-c2cccc(-c3cc4c5c(c3)Oc3ccccc3P5c3ccccc3O4)c2)nc1.
What is the InChIKey of 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine?
The InChIKey is BFGLDQPEFNKCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N2O2P/c1-3-11-25-21(9-1)31-23-16-20(18-7-5-8-19(15-18)28-29-13-6-14-30-28)17-24-27(23)33(25)26-12-4-2-10-22(26)32-24/h1-17H.
What are the key properties of 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine?
2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine has a molecular weight of 444.43 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8,14-dioxa-1-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]pyrimidine is sourced from PubChem (CID 144878740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).