29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene

C43H24N4S — CID 163454761

IUPAC29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5sc6cccc7c8ccccc8c8cc9ccccc9c3c8c4c5c67)n2)cc1
InChIInChI=1S/C43H24N4S/c1-3-12-25(13-4-1)41-44-42(26-14-5-2-6-15-26)46-43(45-41)47-33-22-23-35-39-36-31(20-11-21-34(36)48-35)29-18-9-10-19-30(29)32-24-27-16-7-8-17-28(27)40(47)37(32)38(33)39/h1-24H/b31-29-,32-30-
InChIKeyZXMPYDDLMZFBOH-SZDCHMHBSA-N
MW628.76 g/mol
LogP11.57
Rot. Bonds3

About 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene

29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene (PubChem CID 163454761) has the molecular formula C43H24N4S and a molecular weight of 628.76 g/mol. Its IUPAC name is 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene.

Molecular Properties

Compound Name29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene
PubChem CID163454761
Molecular FormulaC43H24N4S
Molecular Weight628.76 g/mol
Exact Mass628.17
IUPAC Name29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5sc6cccc7c8ccccc8c8cc9ccccc9c3c8c4c5c67)n2)cc1
InChIInChI=1S/C43H24N4S/c1-3-12-25(13-4-1)41-44-42(26-14-5-2-6-15-26)46-43(45-41)47-33-22-23-35-39-36-31(20-11-21-34(36)48-35)29-18-9-10-19-30(29)32-24-27-16-7-8-17-28(27)40(47)37(32)38(33)39/h1-24H/b31-29-,32-30-
InChIKeyZXMPYDDLMZFBOH-SZDCHMHBSA-N
XLogP11.57
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene with MolForge

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Related Compounds

15-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166048
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-16-thia-11-azanonacyclo[17.10.1.02,17.03,15.04,12.05,10.06,28.023,30.024,29]triaconta-1(30),2(17),3(15),4(12),5,7,9,13,18,20,22,24,26,28-tetradecaene
CID 154692717
15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[4-(4-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-[3-(4-phenylquinazolin-2-yl)phenyl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene;15-(4-phenylquinazolin-2-yl)-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 158562027
15-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166051
29-(4,6-diphenyl-1,3,5-triazin-2-yl)-39-thia-1,29-diazadecacyclo[18.17.1.16,9.02,7.08,13.014,19.024,38.025,37.028,36.030,35]nonatriaconta-2(7),3,5,8(13),9,11,14,16,18,20(38),21,23,25(37),26,28(36),30,32,34-octadecaene
CID 139575166
26-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(3-phenylphenyl)-15-thia-10,26-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 118242979
23-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 171044311
25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 134235603
24-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574866
15-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-thia-15,26-diazanonacyclo[14.11.0.02,14.03,11.04,9.05,26.06,24.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20(25),21,23-dodecaene
CID 163855456
25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 157201117
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

Frequently Asked Questions

What is the IUPAC name of 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene?
The IUPAC name of 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene (CID 163454761) is 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene.
What is the SMILES notation for 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene?
The canonical SMILES for 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5sc6cccc7c8ccccc8c8cc9ccccc9c3c8c4c5c67)n2)cc1.
What is the InChIKey of 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene?
The InChIKey is ZXMPYDDLMZFBOH-SZDCHMHBSA-N. The full InChI is InChI=1S/C43H24N4S/c1-3-12-25(13-4-1)41-44-42(26-14-5-2-6-15-26)46-43(45-41)47-33-22-23-35-39-36-31(20-11-21-34(36)48-35)29-18-9-10-19-30(29)32-24-27-16-7-8-17-28(27)40(47)37(32)38(33)39/h1-24H/b31-29-,32-30-.
What are the key properties of 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene?
29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene has a molecular weight of 628.76 g/mol, XLogP of 11.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene is sourced from PubChem (CID 163454761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).