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

C44H27N3S2 — CID 155790816

IUPAC11-[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
SMILESc1ccc(-c2cccc(-c3cc(-n4c5c6ccccc6sc5c5sc6ccccc6c54)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C44H27N3S2/c1-3-13-28(14-4-1)30-17-11-19-32(25-30)36-27-39(46-44(45-36)33-20-12-18-31(26-33)29-15-5-2-6-16-29)47-40-34-21-7-9-23-37(34)48-42(40)43-41(47)35-22-8-10-24-38(35)49-43/h1-27H
InChIKeyGGVMHVQLJXKEON-UHFFFAOYSA-N
MW661.86 g/mol
LogP12.67
Rot. Bonds5

About 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

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 (PubChem CID 155790816) has the molecular formula C44H27N3S2 and a molecular weight of 661.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID155790816
Molecular FormulaC44H27N3S2
Molecular Weight661.86 g/mol
Exact Mass661.16
IUPAC Name11-[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
SMILESc1ccc(-c2cccc(-c3cc(-n4c5c6ccccc6sc5c5sc6ccccc6c54)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C44H27N3S2/c1-3-13-28(14-4-1)30-17-11-19-32(25-30)36-27-39(46-44(45-36)33-20-12-18-31(26-33)29-15-5-2-6-16-29)47-40-34-21-7-9-23-37(34)48-42(40)43-41(47)35-22-8-10-24-38(35)49-43/h1-27H
InChIKeyGGVMHVQLJXKEON-UHFFFAOYSA-N
XLogP12.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.86
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296106
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
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
CID 90296138
29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
CID 130381867
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 166591679
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;9-[6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 163788873
2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628625
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(-c3cc(-n4c5c6ccccc6sc5c5sc6ccccc6c54)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is GGVMHVQLJXKEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S2/c1-3-13-28(14-4-1)30-17-11-19-32(25-30)36-27-39(46-44(45-36)33-20-12-18-31(26-33)29-15-5-2-6-16-29)47-40-34-21-7-9-23-37(34)48-42(40)43-41(47)35-22-8-10-24-38(35)49-43/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 661.86 g/mol, XLogP of 12.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155790816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).