6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C45H31N3OS — CID 167132650

IUPAC6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(-c2cc(C3=NC(c4ccccc4)NC(c4cc5c6ccccc6oc5c5c4sc4ccccc45)N3)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C45H31N3OS/c1-4-14-28(15-5-1)31-24-32(29-16-6-2-7-17-29)26-33(25-31)44-46-43(30-18-8-3-9-19-30)47-45(48-44)37-27-36-34-20-10-12-22-38(34)49-41(36)40-35-21-11-13-23-39(35)50-42(37)40/h1-27,43,45,47H,(H,46,48)
InChIKeyQQJFWFDWXFGQQG-UHFFFAOYSA-N
MW661.83 g/mol
LogP11.62
Rot. Bonds5

About 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 167132650) has the molecular formula C45H31N3OS and a molecular weight of 661.83 g/mol. Its IUPAC name is 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID167132650
Molecular FormulaC45H31N3OS
Molecular Weight661.83 g/mol
Exact Mass661.22
IUPAC Name6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(-c2cc(C3=NC(c4ccccc4)NC(c4cc5c6ccccc6oc5c5c4sc4ccccc45)N3)cc(-c3ccccc3)c2)cc1
InChIInChI=1S/C45H31N3OS/c1-4-14-28(15-5-1)31-24-32(29-16-6-2-7-17-29)26-33(25-31)44-46-43(30-18-8-3-9-19-30)47-45(48-44)37-27-36-34-20-10-12-22-38(34)49-41(36)40-35-21-11-13-23-39(35)50-42(37)40/h1-27,43,45,47H,(H,46,48)
InChIKeyQQJFWFDWXFGQQG-UHFFFAOYSA-N
XLogP11.62
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Related Compounds

6-(4-anthracen-9-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167132642
4-[7-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-9,9-diphenylfluoren-2-yl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167132638
2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146544048
12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166961184
2-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791
9-dibenzofuran-4-yl-2-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)carbazole
CID 163636411
6-(8-dibenzofuran-3-yldibenzofuran-4-yl)-2-dibenzothiophen-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541783
2-(8-dibenzofuran-3-ylnaphtho[1,2-b][1]benzofuran-6-yl)-4,6-bis(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163631665
2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
4-(4-naphthalen-1-ylphenyl)-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 167132630
2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 170342012

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 167132650) is 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(-c2cc(C3=NC(c4ccccc4)NC(c4cc5c6ccccc6oc5c5c4sc4ccccc45)N3)cc(-c3ccccc3)c2)cc1.
What is the InChIKey of 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is QQJFWFDWXFGQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3OS/c1-4-14-28(15-5-1)31-24-32(29-16-6-2-7-17-29)26-33(25-31)44-46-43(30-18-8-3-9-19-30)47-45(48-44)37-27-36-34-20-10-12-22-38(34)49-41(36)40-35-21-11-13-23-39(35)50-42(37)40/h1-27,43,45,47H,(H,46,48).
What are the key properties of 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 661.83 g/mol, XLogP of 11.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-diphenylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 167132650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).