3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene

C49H34N4S — CID 126589974

IUPAC3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3ccc(-n4c5ccc6ccccc6c5c5ccc6c(c54)-c4ccccc4-c4ccccc4S6)cc3)N2)cc1
InChIInChI=1S/C49H34N4S/c1-3-14-32(15-4-1)47-50-48(33-16-5-2-6-17-33)52-49(51-47)34-23-26-35(27-24-34)53-41-29-25-31-13-7-8-18-36(31)44(41)40-28-30-43-45(46(40)53)39-21-10-9-19-37(39)38-20-11-12-22-42(38)54-43/h1-30,47,49,51H,(H,50,52)
InChIKeyGYLNWMMOHFWEST-UHFFFAOYSA-N
MW710.91 g/mol
LogP12.07
Rot. Bonds4

About 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene

3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene (PubChem CID 126589974) has the molecular formula C49H34N4S and a molecular weight of 710.91 g/mol. Its IUPAC name is 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene.

Molecular Properties

Compound Name3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene
PubChem CID126589974
Molecular FormulaC49H34N4S
Molecular Weight710.91 g/mol
Exact Mass710.25
IUPAC Name3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene
SMILESc1ccc(C2=NC(c3ccccc3)NC(c3ccc(-n4c5ccc6ccccc6c5c5ccc6c(c54)-c4ccccc4-c4ccccc4S6)cc3)N2)cc1
InChIInChI=1S/C49H34N4S/c1-3-14-32(15-4-1)47-50-48(33-16-5-2-6-17-33)52-49(51-47)34-23-26-35(27-24-34)53-41-29-25-31-13-7-8-18-36(31)44(41)40-28-30-43-45(46(40)53)39-21-10-9-19-37(39)38-20-11-12-22-42(38)54-43/h1-30,47,49,51H,(H,50,52)
InChIKeyGYLNWMMOHFWEST-UHFFFAOYSA-N
XLogP12.07
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene with MolForge

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Related Compounds

23-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 155772863
15-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-4-phenyl-25-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,26-dodecaene
CID 137095897
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene
CID 134179156
9-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 129156452
2-[4-[1-[2-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170277804
11-[4-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 163563553
12-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170042519
12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167032341
12-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 145085542
3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 145064186
7-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-2-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214902
24-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]-2,13-dioxa-24-azahexacyclo[12.11.0.03,12.04,9.017,25.018,23]pentacosa-1(14),3(12),4,6,8,10,15,17(25),18,20,22-undecaene
CID 163543654

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene?
The IUPAC name of 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene (CID 126589974) is 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene.
What is the SMILES notation for 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene?
The canonical SMILES for 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene is c1ccc(C2=NC(c3ccccc3)NC(c3ccc(-n4c5ccc6ccccc6c5c5ccc6c(c54)-c4ccccc4-c4ccccc4S6)cc3)N2)cc1.
What is the InChIKey of 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene?
The InChIKey is GYLNWMMOHFWEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4S/c1-3-14-32(15-4-1)47-50-48(33-16-5-2-6-17-33)52-49(51-47)34-23-26-35(27-24-34)53-41-29-25-31-13-7-8-18-36(31)44(41)40-28-30-43-45(46(40)53)39-21-10-9-19-37(39)38-20-11-12-22-42(38)54-43/h1-30,47,49,51H,(H,50,52).
What are the key properties of 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene?
3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene has a molecular weight of 710.91 g/mol, XLogP of 12.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-18-thia-3-azaheptacyclo[15.13.0.02,14.04,13.07,12.019,24.025,30]triaconta-1(17),2(14),4(13),5,7,9,11,15,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 126589974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).