2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene

C42H25N3S — CID 130340822

IUPAC2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene
SMILESCC12c3ccc4c5ccc6sc7ccccc7c6c5n(c4c3)-c3ccccc3-c3nc(-c4ccccc4)c(c1n3)-c1ccccc12
InChIInChI=1S/C42H25N3S/c1-42-25-19-20-26-27-21-22-35-36(30-15-7-10-18-34(30)46-35)39(27)45(33(26)23-25)32-17-9-6-14-29(32)41-43-38(24-11-3-2-4-12-24)37(40(42)44-41)28-13-5-8-16-31(28)42/h2-23H,1H3
InChIKeyJYVGDBLJXVWCCM-UHFFFAOYSA-N
MW603.75 g/mol
LogP10.92
Rot. Bonds1

About 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene

2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene (PubChem CID 130340822) has the molecular formula C42H25N3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene.

Molecular Properties

Compound Name2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene
PubChem CID130340822
Molecular FormulaC42H25N3S
Molecular Weight603.75 g/mol
Exact Mass603.18
IUPAC Name2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene
SMILESCC12c3ccc4c5ccc6sc7ccccc7c6c5n(c4c3)-c3ccccc3-c3nc(-c4ccccc4)c(c1n3)-c1ccccc12
InChIInChI=1S/C42H25N3S/c1-42-25-19-20-26-27-21-22-35-36(30-15-7-10-18-34(30)46-35)39(27)45(33(26)23-25)32-17-9-6-14-29(32)41-43-38(24-11-3-2-4-12-24)37(40(42)44-41)28-13-5-8-16-31(28)42/h2-23H,1H3
InChIKeyJYVGDBLJXVWCCM-UHFFFAOYSA-N
XLogP10.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene with MolForge

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Related Compounds

12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333571
5-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 130333781
12-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[4-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 158409057
9-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158882195
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
2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 163597764
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
4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[4-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712823
5-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621257
4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130333572
12-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 142355834
4-[2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine;12-[2-(2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;2,9,9-triphenyl-4-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine
CID 162238768

Frequently Asked Questions

What is the IUPAC name of 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene?
The IUPAC name of 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene (CID 130340822) is 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene.
What is the SMILES notation for 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene?
The canonical SMILES for 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene is CC12c3ccc4c5ccc6sc7ccccc7c6c5n(c4c3)-c3ccccc3-c3nc(-c4ccccc4)c(c1n3)-c1ccccc12.
What is the InChIKey of 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene?
The InChIKey is JYVGDBLJXVWCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S/c1-42-25-19-20-26-27-21-22-35-36(30-15-7-10-18-34(30)46-35)39(27)45(33(26)23-25)32-17-9-6-14-29(32)41-43-38(24-11-3-2-4-12-24)37(40(42)44-41)28-13-5-8-16-31(28)42/h2-23H,1H3.
What are the key properties of 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene?
2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene has a molecular weight of 603.75 g/mol, XLogP of 10.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene is sourced from PubChem (CID 130340822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).