11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C32H19N3S2 — CID 155790822

IUPAC11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4c5ccccc5sc4c4sc5ccccc5c43)n2)cc1
InChIInChI=1S/C32H19N3S2/c1-3-11-20(12-4-1)24-19-25(21-13-5-2-6-14-21)34-32(33-24)35-28-22-15-7-9-17-26(22)36-30(28)31-29(35)23-16-8-10-18-27(23)37-31/h1-19H
InChIKeyPWDPMYUNVWNBER-UHFFFAOYSA-N
MW509.66 g/mol
LogP9.34
Rot. Bonds3

About 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 155790822) has the molecular formula C32H19N3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID155790822
Molecular FormulaC32H19N3S2
Molecular Weight509.66 g/mol
Exact Mass509.10
IUPAC Name11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4c5ccccc5sc4c4sc5ccccc5c43)n2)cc1
InChIInChI=1S/C32H19N3S2/c1-3-11-20(12-4-1)24-19-25(21-13-5-2-6-14-21)34-32(33-24)35-28-22-15-7-9-17-26(22)36-30(28)31-29(35)23-16-8-10-18-27(23)37-31/h1-19H
InChIKeyPWDPMYUNVWNBER-UHFFFAOYSA-N
XLogP9.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Related Compounds

11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918
12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene
CID 155790889
9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635079
11-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790816
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296106
9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118154242
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 90296151
11-(4-naphthalen-2-ylquinazolin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790919
8-dibenzothiophen-4-yl-7-(4,6-diphenylpyrimidin-2-yl)benzo[c]carbazole
CID 142571610
4,6-diphenyl-2-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)pyrimidine
CID 162712659
3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296100
9-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)carbazole
CID 118154625

Frequently Asked Questions

What is the IUPAC name of 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 155790822) is 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4c5ccccc5sc4c4sc5ccccc5c43)n2)cc1.
What is the InChIKey of 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is PWDPMYUNVWNBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3S2/c1-3-11-20(12-4-1)24-19-25(21-13-5-2-6-14-21)34-32(33-24)35-28-22-15-7-9-17-26(22)36-30(28)31-29(35)23-16-8-10-18-27(23)37-31/h1-19H.
What are the key properties of 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 509.66 g/mol, XLogP of 9.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 155790822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).