4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene

C43H29N3S — CID 163774483

IUPAC4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1ccc2c4ccccc4n(-c4cnc(-c5ccccc5)nc4-c4ccccc4)c2c13
InChIInChI=1S/C43H29N3S/c1-43(2)33-19-11-9-17-28(33)31-23-32-38(24-34(31)43)47-37-22-21-30-29-18-10-12-20-35(29)46(41(30)39(32)37)36-25-44-42(27-15-7-4-8-16-27)45-40(36)26-13-5-3-6-14-26/h3-25H,1-2H3
InChIKeyMJFNJXRHDRUXSP-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.58
Rot. Bonds3

About 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene

4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene (PubChem CID 163774483) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene.

Molecular Properties

Compound Name4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene
PubChem CID163774483
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1ccc2c4ccccc4n(-c4cnc(-c5ccccc5)nc4-c4ccccc4)c2c13
InChIInChI=1S/C43H29N3S/c1-43(2)33-19-11-9-17-28(33)31-23-32-38(24-34(31)43)47-37-22-21-30-29-18-10-12-20-35(29)46(41(30)39(32)37)36-25-44-42(27-15-7-4-8-16-27)45-40(36)26-13-5-3-6-14-26/h3-25H,1-2H3
InChIKeyMJFNJXRHDRUXSP-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 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-(3,5-dimethylphenyl)-29-(2,4-diphenylpyrimidin-5-yl)-18-thia-14,29-diazaoctacyclo[15.14.0.03,15.04,13.07,12.019,31.022,30.023,28]hentriaconta-1(17),2,4(13),5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene
CID 130398060
3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 126737856
19,19-dimethyl-15-[4-(2-phenylbenzimidazol-1-yl)phenyl]-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-(2,6-diphenyl-4-pyridinyl)-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
CID 158277389
1-dibenzothiophen-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 163668654
5-[3-[2,6-bis[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;12-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-[1]benzothiolo[3,2-a]carbazole;12-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7-phenylindolo[2,3-b]carbazole;5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 158036624
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
7,7-dimethyl-5-phenyl-2-[9-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole
CID 134516493
5-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 165166124
12-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 142355834
12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333571
2-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130333901
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 169014751

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene?
The IUPAC name of 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene (CID 163774483) is 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene.
What is the SMILES notation for 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene?
The canonical SMILES for 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene is CC1(C)c2ccccc2-c2cc3c(cc21)sc1ccc2c4ccccc4n(-c4cnc(-c5ccccc5)nc4-c4ccccc4)c2c13.
What is the InChIKey of 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene?
The InChIKey is MJFNJXRHDRUXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)33-19-11-9-17-28(33)31-23-32-38(24-34(31)43)47-37-22-21-30-29-18-10-12-20-35(29)46(41(30)39(32)37)36-25-44-42(27-15-7-4-8-16-27)45-40(36)26-13-5-3-6-14-26/h3-25H,1-2H3.
What are the key properties of 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene?
4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),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 4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene is sourced from PubChem (CID 163774483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).