15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

C43H29N3S — CID 89492405

IUPAC15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cnc(-c6ccccc6)nc4-c4ccccc4)c3cc21)sc1ccccc15
InChIInChI=1S/C43H29N3S/c1-43(2)34-19-11-9-17-28(34)30-21-31-32-22-33-29-18-10-12-20-39(29)47-40(33)24-37(32)46(36(31)23-35(30)43)38-25-44-42(27-15-7-4-8-16-27)45-41(38)26-13-5-3-6-14-26/h3-25H,1-2H3
InChIKeyWYXCFQCZRJIEBG-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.58
Rot. Bonds3

About 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (PubChem CID 89492405) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.

Molecular Properties

Compound Name15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
PubChem CID89492405
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cnc(-c6ccccc6)nc4-c4ccccc4)c3cc21)sc1ccccc15
InChIInChI=1S/C43H29N3S/c1-43(2)34-19-11-9-17-28(34)30-21-31-32-22-33-29-18-10-12-20-39(29)47-40(33)24-37(32)46(36(31)23-35(30)43)38-25-44-42(27-15-7-4-8-16-27)45-41(38)26-13-5-3-6-14-26/h3-25H,1-2H3
InChIKeyWYXCFQCZRJIEBG-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?
The IUPAC name of 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (CID 89492405) is 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.
What is the SMILES notation for 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?
The canonical SMILES for 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4cnc(-c6ccccc6)nc4-c4ccccc4)c3cc21)sc1ccccc15.
What is the InChIKey of 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?
The InChIKey is WYXCFQCZRJIEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)34-19-11-9-17-28(34)30-21-31-32-22-33-29-18-10-12-20-39(29)47-40(33)24-37(32)46(36(31)23-35(30)43)38-25-44-42(27-15-7-4-8-16-27)45-41(38)26-13-5-3-6-14-26/h3-25H,1-2H3.
What are the key properties of 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?
15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene has a molecular weight of 619.79 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is sourced from PubChem (CID 89492405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).