10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole

C51H36N4OS — CID 156549113

IUPAC10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole
SMILESC1=CCCC(C2=NC(c3cccc4oc5cc(-c6cccc(N7c8ccccc8C8Sc9ccccc9C87)c6)c6ccccc6c5c34)N=C(c3ccccc3)N2)=C1
InChIInChI=1S/C51H36N4OS/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-14-27-42-46(39)45-36-22-8-7-21-35(36)40(30-43(45)56-42)33-19-13-20-34(29-33)55-41-26-11-9-23-37(41)48-47(55)38-24-10-12-28-44(38)57-48/h1-5,7-17,19-30,47-48,51H,6,18H2,(H,52,53,54)
InChIKeyZONUSGXKLZCTHI-UHFFFAOYSA-N
MW752.94 g/mol
LogP13.17
Rot. Bonds5

About 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole

10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole (PubChem CID 156549113) has the molecular formula C51H36N4OS and a molecular weight of 752.94 g/mol. Its IUPAC name is 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole
PubChem CID156549113
Molecular FormulaC51H36N4OS
Molecular Weight752.94 g/mol
Exact Mass752.26
IUPAC Name10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole
SMILESC1=CCCC(C2=NC(c3cccc4oc5cc(-c6cccc(N7c8ccccc8C8Sc9ccccc9C87)c6)c6ccccc6c5c34)N=C(c3ccccc3)N2)=C1
InChIInChI=1S/C51H36N4OS/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-14-27-42-46(39)45-36-22-8-7-21-35(36)40(30-43(45)56-42)33-19-13-20-34(29-33)55-41-26-11-9-23-37(41)48-47(55)38-24-10-12-28-44(38)57-48/h1-5,7-17,19-30,47-48,51H,6,18H2,(H,52,53,54)
InChIKeyZONUSGXKLZCTHI-UHFFFAOYSA-N
XLogP13.17
TPSA53.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.94
LogP ≤ 513.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole with MolForge

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Related Compounds

9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole
CID 166988178
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167030467
2,6-bis(4-phenylphenyl)-4-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030009
2-phenyl-4-(5-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167143613
4-(8-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170248098
4-[8-[5-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]dibenzofuran-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 134199439
2-dibenzothiophen-4-yl-6-phenyl-4-(9-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170187158
9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
CID 144964110
2-naphthalen-2-yl-6-phenanthren-3-yl-4-[9-(3-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030224
7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 118204248
11-[7-[(S)-(4-cyclohexa-1,3-dien-1-ylphenyl)-(4-phenylphenyl)methyl]-9,9-dimethyl-4,4a-dihydrofluoren-3-yl]-3-oxa-19-thia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,13,15,17-heptaene
CID 156559399
4-(8-naphthalen-2-yldibenzofuran-1-yl)-2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 167029970

Frequently Asked Questions

What is the IUPAC name of 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole (CID 156549113) is 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole is C1=CCCC(C2=NC(c3cccc4oc5cc(-c6cccc(N7c8ccccc8C8Sc9ccccc9C87)c6)c6ccccc6c5c34)N=C(c3ccccc3)N2)=C1.
What is the InChIKey of 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole?
The InChIKey is ZONUSGXKLZCTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4OS/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-14-27-42-46(39)45-36-22-8-7-21-35(36)40(30-43(45)56-42)33-19-13-20-34(29-33)55-41-26-11-9-23-37(41)48-47(55)38-24-10-12-28-44(38)57-48/h1-5,7-17,19-30,47-48,51H,6,18H2,(H,52,53,54).
What are the key properties of 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole?
10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole has a molecular weight of 752.94 g/mol, XLogP of 13.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 156549113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).