12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene

C31H18N4S — CID 122523963

IUPAC12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
SMILESc1ccc(-c2ccnc(-n3c4ccc5cccnc5c4c4ccc5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C31H18N4S/c1-2-7-19(8-3-1)24-16-18-33-31(34-24)35-25-15-12-20-9-6-17-32-28(20)27(25)23-14-13-22-21-10-4-5-11-26(21)36-30(22)29(23)35/h1-18H
InChIKeyWSGMUYZVELJISA-UHFFFAOYSA-N
MW478.58 g/mol
LogP8.16
Rot. Bonds2

About 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene

12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene (PubChem CID 122523963) has the molecular formula C31H18N4S and a molecular weight of 478.58 g/mol. Its IUPAC name is 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
PubChem CID122523963
Molecular FormulaC31H18N4S
Molecular Weight478.58 g/mol
Exact Mass478.13
IUPAC Name12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
SMILESc1ccc(-c2ccnc(-n3c4ccc5cccnc5c4c4ccc5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C31H18N4S/c1-2-7-19(8-3-1)24-16-18-33-31(34-24)35-25-15-12-20-9-6-17-32-28(20)27(25)23-14-13-22-21-10-4-5-11-26(21)36-30(22)29(23)35/h1-18H
InChIKeyWSGMUYZVELJISA-UHFFFAOYSA-N
XLogP8.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 163545028
2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 71235204
8-dibenzothiophen-4-yl-7-(4,6-diphenylpyrimidin-2-yl)benzo[c]carbazole
CID 142571610
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-thia-6,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
CID 122525298
2-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)phenyl]-1,10-phenanthroline
CID 138739270
[3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)pyrimidin-4-yl]phenyl]-triphenylsilane;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 162164667
bis(24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene);24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-20,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17(22),18,20-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17(22),18,20-undecaene
CID 159845550
9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole
CID 118133186
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
CID 58340500
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole;12-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 158189684
18-(4-phenylquinazolin-2-yl)-10,21-dithia-18-azaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.022,27]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),22,24,26,29-tetradecaene
CID 146610735
9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-2-phenylcarbazole
CID 118133174

Frequently Asked Questions

What is the IUPAC name of 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
The IUPAC name of 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene (CID 122523963) is 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
The canonical SMILES for 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene is c1ccc(-c2ccnc(-n3c4ccc5cccnc5c4c4ccc5c6ccccc6sc5c43)n2)cc1.
What is the InChIKey of 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
The InChIKey is WSGMUYZVELJISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4S/c1-2-7-19(8-3-1)24-16-18-33-31(34-24)35-25-15-12-20-9-6-17-32-28(20)27(25)23-14-13-22-21-10-4-5-11-26(21)36-30(22)29(23)35/h1-18H.
What are the key properties of 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene?
12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene has a molecular weight of 478.58 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenylpyrimidin-2-yl)-15-thia-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 122523963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).