10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

C38H23N5 — CID 164528261

IUPAC10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3cc4c5ccncc5n5c6cnccc6c(c3)c45)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C38H23N5/c1-4-10-24(11-5-1)35-34(36(25-12-6-2-7-13-25)42-38(41-35)26-14-8-3-9-15-26)27-20-30-28-16-18-39-22-32(28)43-33-23-40-19-17-29(33)31(21-27)37(30)43/h1-23H
InChIKeySEGWCFPVLWMNBT-UHFFFAOYSA-N
MW549.64 g/mol
LogP9.08
Rot. Bonds4

About 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene

10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (PubChem CID 164528261) has the molecular formula C38H23N5 and a molecular weight of 549.64 g/mol. Its IUPAC name is 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.

Molecular Properties

Compound Name10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
PubChem CID164528261
Molecular FormulaC38H23N5
Molecular Weight549.64 g/mol
Exact Mass549.20
IUPAC Name10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3cc4c5ccncc5n5c6cnccc6c(c3)c45)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C38H23N5/c1-4-10-24(11-5-1)35-34(36(25-12-6-2-7-13-25)42-38(41-35)26-14-8-3-9-15-26)27-20-30-28-16-18-39-22-32(28)43-33-23-40-19-17-29(33)31(21-27)37(30)43/h1-23H
InChIKeySEGWCFPVLWMNBT-UHFFFAOYSA-N
XLogP9.08
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene with MolForge

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Related Compounds

ethane;10-[4-(4-phenylphenyl)phenyl]-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528208
10-(2,6-dimethylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528250
10-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 121286300
5,15-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 168720024
10-[3-(2,7-naphthyridin-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 121298172
10-dibenzothiophen-1-yl-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528197
9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyrido[3,4-b]indol-9-ylphenyl]pyrido[3,4-b]indole
CID 163771254
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-10-(2,6-diphenylpyrimidin-4-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 165012112
10-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 164927937
9-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 155140501
9,11-bis(2,6-diphenylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 164528222
10-[4-[4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 164927998

Frequently Asked Questions

What is the IUPAC name of 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?
The IUPAC name of 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene (CID 164528261) is 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene.
What is the SMILES notation for 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?
The canonical SMILES for 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is c1ccc(-c2nc(-c3ccccc3)c(-c3cc4c5ccncc5n5c6cnccc6c(c3)c45)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?
The InChIKey is SEGWCFPVLWMNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N5/c1-4-10-24(11-5-1)35-34(36(25-12-6-2-7-13-25)42-38(41-35)26-14-8-3-9-15-26)27-20-30-28-16-18-39-22-32(28)43-33-23-40-19-17-29(33)31(21-27)37(30)43/h1-23H.
What are the key properties of 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene?
10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene has a molecular weight of 549.64 g/mol, XLogP of 9.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,4,6-triphenylpyrimidin-5-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene is sourced from PubChem (CID 164528261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).