9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene

C39H24FN5 — CID 139495661

IUPAC9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene
SMILESFc1ccccc1-c1nc(-c2ccccc2)ncc1-c1ccccc1-n1c2ccccc2c2c1ccc1nc3ccccc3n12
InChIInChI=1S/C39H24FN5/c40-30-17-7-4-15-27(30)37-29(24-41-39(43-37)25-12-2-1-3-13-25)26-14-5-9-19-32(26)44-33-20-10-6-16-28(33)38-35(44)22-23-36-42-31-18-8-11-21-34(31)45(36)38/h1-24H
InChIKeyNOKRVCROPHIDSF-UHFFFAOYSA-N
MW581.65 g/mol
LogP9.51
Rot. Bonds4

About 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene

9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene (PubChem CID 139495661) has the molecular formula C39H24FN5 and a molecular weight of 581.65 g/mol. Its IUPAC name is 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene
PubChem CID139495661
Molecular FormulaC39H24FN5
Molecular Weight581.65 g/mol
Exact Mass581.20
IUPAC Name9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene
SMILESFc1ccccc1-c1nc(-c2ccccc2)ncc1-c1ccccc1-n1c2ccccc2c2c1ccc1nc3ccccc3n12
InChIInChI=1S/C39H24FN5/c40-30-17-7-4-15-27(30)37-29(24-41-39(43-37)25-12-2-1-3-13-25)26-14-5-9-19-32(26)44-33-20-10-6-16-28(33)38-35(44)22-23-36-42-31-18-8-11-21-34(31)45(36)38/h1-24H
InChIKeyNOKRVCROPHIDSF-UHFFFAOYSA-N
XLogP9.51
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene?
The IUPAC name of 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene (CID 139495661) is 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene.
What is the SMILES notation for 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene?
The canonical SMILES for 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene is Fc1ccccc1-c1nc(-c2ccccc2)ncc1-c1ccccc1-n1c2ccccc2c2c1ccc1nc3ccccc3n12.
What is the InChIKey of 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene?
The InChIKey is NOKRVCROPHIDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24FN5/c40-30-17-7-4-15-27(30)37-29(24-41-39(43-37)25-12-2-1-3-13-25)26-14-5-9-19-32(26)44-33-20-10-6-16-28(33)38-35(44)22-23-36-42-31-18-8-11-21-34(31)45(36)38/h1-24H.
What are the key properties of 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene?
9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene has a molecular weight of 581.65 g/mol, XLogP of 9.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-(2-fluorophenyl)-2-phenylpyrimidin-5-yl]phenyl]-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,13,15,17,19-nonaene is sourced from PubChem (CID 139495661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).