10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide

C43H25N3OS — CID 154600213

IUPAC10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide
SMILESO=S1c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc3c2-c2c1ccc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C43H25N3OS/c47-48-36-24-23-34-30-19-8-7-17-28(30)29-18-9-11-21-32(29)38(34)40(36)39-33-22-12-10-20-31(33)35(25-37(39)48)43-45-41(26-13-3-1-4-14-26)44-42(46-43)27-15-5-2-6-16-27/h1-25H
InChIKeySRJCSNUYWQSSPB-UHFFFAOYSA-N
MW631.76 g/mol
LogP10.63
Rot. Bonds3

About 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide (PubChem CID 154600213) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide.

Molecular Properties

Compound Name10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide
PubChem CID154600213
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide
SMILESO=S1c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc3c2-c2c1ccc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C43H25N3OS/c47-48-36-24-23-34-30-19-8-7-17-28(30)29-18-9-11-21-32(29)38(34)40(36)39-33-22-12-10-20-31(33)35(25-37(39)48)43-45-41(26-13-3-1-4-14-26)44-42(46-43)27-15-5-2-6-16-27/h1-25H
InChIKeySRJCSNUYWQSSPB-UHFFFAOYSA-N
XLogP10.63
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide with MolForge

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Related Compounds

2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58233285
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CID 137393008
2,4-diphenyl-6-(4-triphenylen-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155451025
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 137393003
2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 163531791
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 137393598
2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 167087547
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-diphenylbenzo[f]quinoline
CID 166569220
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
2,4-diphenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine
CID 58454367

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide?
The IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide (CID 154600213) is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide.
What is the SMILES notation for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide?
The canonical SMILES for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide is O=S1c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc3c2-c2c1ccc1c3ccccc3c3ccccc3c21.
What is the InChIKey of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide?
The InChIKey is SRJCSNUYWQSSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c47-48-36-24-23-34-30-19-8-7-17-28(30)29-18-9-11-21-32(29)38(34)40(36)39-33-22-12-10-20-31(33)35(25-37(39)48)43-45-41(26-13-3-1-4-14-26)44-42(46-43)27-15-5-2-6-16-27/h1-25H.
What are the key properties of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide?
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide has a molecular weight of 631.76 g/mol, XLogP of 10.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene 13-oxide is sourced from PubChem (CID 154600213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).