2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine

C47H29N3S — CID 163527137

IUPAC2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cc(-c4ccccc4)c4ccccc4c3)N=C(c3ccc4sc5cc6c7c(cccc7c5c4c3)-c3ccccc3-6)N2)cc1
InChIInChI=1S/C47H29N3S/c1-3-12-28(13-4-1)38-26-32(24-30-16-7-8-17-33(30)38)47-49-45(29-14-5-2-6-15-29)48-46(50-47)31-22-23-41-40(25-31)44-37-21-11-20-36-34-18-9-10-19-35(34)39(43(36)37)27-42(44)51-41/h1-27,47H,(H,48,49,50)
InChIKeyDPTBZLGPMCTNBT-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.17
Rot. Bonds4

About 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine

2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine (PubChem CID 163527137) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine
PubChem CID163527137
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3cc(-c4ccccc4)c4ccccc4c3)N=C(c3ccc4sc5cc6c7c(cccc7c5c4c3)-c3ccccc3-6)N2)cc1
InChIInChI=1S/C47H29N3S/c1-3-12-28(13-4-1)38-26-32(24-30-16-7-8-17-33(30)38)47-49-45(29-14-5-2-6-15-29)48-46(50-47)31-22-23-41-40(25-31)44-37-21-11-20-36-34-18-9-10-19-35(34)39(43(36)37)27-42(44)51-41/h1-27,47H,(H,48,49,50)
InChIKeyDPTBZLGPMCTNBT-UHFFFAOYSA-N
XLogP12.17
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-naphthalen-2-yl-6-phenyl-4-[6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)naphthalen-1-yl]-1,4-dihydro-1,3,5-triazine
CID 166846602
2,4-diphenyl-6-[6-(3-phenylphenyl)dibenzothiophen-2-yl]-1,4-dihydro-1,3,5-triazine
CID 166961343
9-[6-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine
CID 163907995
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
2-(9-naphthalen-1-yldibenzofuran-3-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 166961458
5-[2-dibenzofuran-1-yl-4-[2-phenyl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
CID 155474982
2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 123716459
2-naphthalen-2-yl-4-(3-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 174328387
2-dibenzothiophen-3-yl-6-phenyl-4-(6-triphenylen-2-yldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazine
CID 146407770
4-[8-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163594351
5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole
CID 155475191
2-phenyl-4-(4-phenylphenyl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)-1,3,5-triazine
CID 166846572

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine (CID 163527137) is 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3cc(-c4ccccc4)c4ccccc4c3)N=C(c3ccc4sc5cc6c7c(cccc7c5c4c3)-c3ccccc3-6)N2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is DPTBZLGPMCTNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-12-28(13-4-1)38-26-32(24-30-16-7-8-17-33(30)38)47-49-45(29-14-5-2-6-15-29)48-46(50-47)31-22-23-41-40(25-31)44-37-21-11-20-36-34-18-9-10-19-35(34)39(43(36)37)27-42(44)51-41/h1-27,47H,(H,48,49,50).
What are the key properties of 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine?
2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 667.84 g/mol, XLogP of 12.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylnaphthalen-2-yl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 163527137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).