2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine

C49H27N3S3 — CID 162700587

IUPAC2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc5sc6ccc7sc8cc9ccccc9c9sc(c4)c5c6c7c89)n3)cc2)cc1
InChIInChI=1S/C49H27N3S3/c1-3-10-28(11-4-1)30-18-20-31(21-19-30)47-50-48(34-16-9-15-32(24-34)29-12-5-2-6-13-29)52-49(51-47)35-26-39-42-40(27-35)55-46-36-17-8-7-14-33(36)25-41-45(46)44-38(54-41)23-22-37(53-39)43(42)44/h1-27H
InChIKeyDZZRRLDNRPHTMC-UHFFFAOYSA-N
MW753.98 g/mol
LogP14.75
Rot. Bonds5

About 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine

2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine (PubChem CID 162700587) has the molecular formula C49H27N3S3 and a molecular weight of 753.98 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine
PubChem CID162700587
Molecular FormulaC49H27N3S3
Molecular Weight753.98 g/mol
Exact Mass753.14
IUPAC Name2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc5sc6ccc7sc8cc9ccccc9c9sc(c4)c5c6c7c89)n3)cc2)cc1
InChIInChI=1S/C49H27N3S3/c1-3-10-28(11-4-1)30-18-20-31(21-19-30)47-50-48(34-16-9-15-32(24-34)29-12-5-2-6-13-29)52-49(51-47)35-26-39-42-40(27-35)55-46-36-17-8-7-14-33(36)25-41-45(46)44-38(54-41)23-22-37(53-39)43(42)44/h1-27H
InChIKeyDZZRRLDNRPHTMC-UHFFFAOYSA-N
XLogP14.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.98
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 154603772
2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine
CID 134299695
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 161440420
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 134299574
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2-chloro-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-yl]-1,3,5-triazine
CID 138519538
2-[4-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838372
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982
13-bromo-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140910852

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine?
The IUPAC name of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine (CID 162700587) is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine?
The canonical SMILES for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cc5sc6ccc7sc8cc9ccccc9c9sc(c4)c5c6c7c89)n3)cc2)cc1.
What is the InChIKey of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine?
The InChIKey is DZZRRLDNRPHTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3S3/c1-3-10-28(11-4-1)30-18-20-31(21-19-30)47-50-48(34-16-9-15-32(24-34)29-12-5-2-6-13-29)52-49(51-47)35-26-39-42-40(27-35)55-46-36-17-8-7-14-33(36)25-41-45(46)44-38(54-41)23-22-37(53-39)43(42)44/h1-27H.
What are the key properties of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine?
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine has a molecular weight of 753.98 g/mol, XLogP of 14.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine is sourced from PubChem (CID 162700587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).