4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine

C71H49N3S — CID 123562305

IUPAC4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(-c2cc(C3=NC(c4cccc5c4-c4cc(-c6ccc7sc8ccccc8c7c6)ccc4CC5c4ccccc4)N=C(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)N3)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C71H49N3S/c1-6-19-46(20-7-1)54-37-55(47-21-8-2-9-22-47)40-58(39-54)69-72-70(59-41-56(48-23-10-3-11-24-48)38-57(42-59)49-25-12-4-13-26-49)74-71(73-69)62-31-18-30-61-63(50-27-14-5-15-28-50)45-53-34-33-51(43-64(53)68(61)62)52-35-36-67-65(44-52)60-29-16-17-32-66(60)75-67/h1-44,63,71H,45H2,(H,72,73,74)
InChIKeyGFHVUNSRAQZGTA-UHFFFAOYSA-N
MW976.26 g/mol
LogP18.24
Rot. Bonds9

About 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine

4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine (PubChem CID 123562305) has the molecular formula C71H49N3S and a molecular weight of 976.26 g/mol. Its IUPAC name is 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine
PubChem CID123562305
Molecular FormulaC71H49N3S
Molecular Weight976.26 g/mol
Exact Mass975.36
IUPAC Name4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(-c2cc(C3=NC(c4cccc5c4-c4cc(-c6ccc7sc8ccccc8c7c6)ccc4CC5c4ccccc4)N=C(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)N3)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C71H49N3S/c1-6-19-46(20-7-1)54-37-55(47-21-8-2-9-22-47)40-58(39-54)69-72-70(59-41-56(48-23-10-3-11-24-48)38-57(42-59)49-25-12-4-13-26-49)74-71(73-69)62-31-18-30-61-63(50-27-14-5-15-28-50)45-53-34-33-51(43-64(53)68(61)62)52-35-36-67-65(44-52)60-29-16-17-32-66(60)75-67/h1-44,63,71H,45H2,(H,72,73,74)
InChIKeyGFHVUNSRAQZGTA-UHFFFAOYSA-N
XLogP18.24
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.26
LogP ≤ 518.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine (CID 123562305) is 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine is c1ccc(-c2cc(C3=NC(c4cccc5c4-c4cc(-c6ccc7sc8ccccc8c7c6)ccc4CC5c4ccccc4)N=C(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)N3)cc(-c3ccccc3)c2)cc1.
What is the InChIKey of 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is GFHVUNSRAQZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H49N3S/c1-6-19-46(20-7-1)54-37-55(47-21-8-2-9-22-47)40-58(39-54)69-72-70(59-41-56(48-23-10-3-11-24-48)38-57(42-59)49-25-12-4-13-26-49)74-71(73-69)62-31-18-30-61-63(50-27-14-5-15-28-50)45-53-34-33-51(43-64(53)68(61)62)52-35-36-67-65(44-52)60-29-16-17-32-66(60)75-67/h1-44,63,71H,45H2,(H,72,73,74).
What are the key properties of 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine?
4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 976.26 g/mol, XLogP of 18.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-dibenzothiophen-2-yl-10-phenyl-9,10-dihydrophenanthren-4-yl)-2,6-bis(3,5-diphenylphenyl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 123562305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).