9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene

C43H24N4S2 — CID 146610436

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccc6sc7ccccc7c6c5c5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C43H24N4S2/c1-3-13-25(14-4-1)41-44-42(26-15-5-2-6-16-26)46-43(45-41)47-31-20-10-7-17-27(31)35-30-23-24-34-36(28-18-8-11-21-32(28)48-34)37(30)38-29-19-9-12-22-33(29)49-40(38)39(35)47/h1-24H
InChIKeyPFLVIYGJUPKEIO-UHFFFAOYSA-N
MW660.83 g/mol
LogP12.19
Rot. Bonds3

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene (PubChem CID 146610436) has the molecular formula C43H24N4S2 and a molecular weight of 660.83 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
PubChem CID146610436
Molecular FormulaC43H24N4S2
Molecular Weight660.83 g/mol
Exact Mass660.14
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccc6sc7ccccc7c6c5c5c6ccccc6sc5c43)n2)cc1
InChIInChI=1S/C43H24N4S2/c1-3-13-25(14-4-1)41-44-42(26-15-5-2-6-16-26)46-43(45-41)47-31-20-10-7-17-27(31)35-30-23-24-34-36(28-18-8-11-21-32(28)48-34)37(30)38-29-19-9-12-22-33(29)49-40(38)39(35)47/h1-24H
InChIKeyPFLVIYGJUPKEIO-UHFFFAOYSA-N
XLogP12.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.83
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene with MolForge

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Related Compounds

24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;hydride
CID 161034662
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635110
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359106
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 155335491
12-(4-phenylbenzo[h]quinazolin-2-yl)-9,28-dithia-12-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
CID 162425383
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610226
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634947
24-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 122548767
9-(4-phenylquinazolin-2-yl)-18,24-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610266
21-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-21-azaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 135232303
24-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 159462123
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,24-dithia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118301265

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene (CID 146610436) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccc6sc7ccccc7c6c5c5c6ccccc6sc5c43)n2)cc1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?
The InChIKey is PFLVIYGJUPKEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N4S2/c1-3-13-25(14-4-1)41-44-42(26-15-5-2-6-16-26)46-43(45-41)47-31-20-10-7-17-27(31)35-30-23-24-34-36(28-18-8-11-21-32(28)48-34)37(30)38-29-19-9-12-22-33(29)49-40(38)39(35)47/h1-24H.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene has a molecular weight of 660.83 g/mol, XLogP of 12.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene is sourced from PubChem (CID 146610436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).