4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile

C63H47N7O — CID 146322016

IUPAC4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile
SMILESCc1ccc2c(c1)C1(c3ccccc3Oc3cc(C4N=C(c5cccc(-c6ccc(C#N)cc6)c5)NC(c5ccccc5)N4)ccc31)c1cccc(C3NC(c4ccccc4)=NC(c4ccccc4)N3)c1-2
InChIInChI=1S/C63H47N7O/c1-39-27-33-48-53(35-39)63(52-25-14-23-49(56(48)52)62-69-58(43-17-7-3-8-18-43)65-59(70-62)44-19-9-4-10-20-44)50-24-11-12-26-54(50)71-55-37-47(32-34-51(55)63)61-67-57(42-15-5-2-6-16-42)66-60(68-61)46-22-13-21-45(36-46)41-30-28-40(38-64)29-31-41/h2-37,57-58,61-62,67,69H,1H3,(H,65,70)(H,66,68)
InChIKeyXQMRYUQLOPSNSJ-UHFFFAOYSA-N
MW918.12 g/mol
LogP12.68
Rot. Bonds7

About 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile

4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile (PubChem CID 146322016) has the molecular formula C63H47N7O and a molecular weight of 918.12 g/mol. Its IUPAC name is 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile
PubChem CID146322016
Molecular FormulaC63H47N7O
Molecular Weight918.12 g/mol
Exact Mass917.38
IUPAC Name4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile
SMILESCc1ccc2c(c1)C1(c3ccccc3Oc3cc(C4N=C(c5cccc(-c6ccc(C#N)cc6)c5)NC(c5ccccc5)N4)ccc31)c1cccc(C3NC(c4ccccc4)=NC(c4ccccc4)N3)c1-2
InChIInChI=1S/C63H47N7O/c1-39-27-33-48-53(35-39)63(52-25-14-23-49(56(48)52)62-69-58(43-17-7-3-8-18-43)65-59(70-62)44-19-9-4-10-20-44)50-24-11-12-26-54(50)71-55-37-47(32-34-51(55)63)61-67-57(42-15-5-2-6-16-42)66-60(68-61)46-22-13-21-45(36-46)41-30-28-40(38-64)29-31-41/h2-37,57-58,61-62,67,69H,1H3,(H,65,70)(H,66,68)
InChIKeyXQMRYUQLOPSNSJ-UHFFFAOYSA-N
XLogP12.68
TPSA105.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.12
LogP ≤ 512.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile with MolForge

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Related Compounds

4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146321879
2-(9,9-diphenylfluoren-4-yl)-6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100994
8-[7-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]isoquinoline
CID 163570159
7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 139314232
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100996
2,4,6-tri(spiro[fluorene-9,9'-xanthene]-2'-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 147530419
12,12-dimethyl-5-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-11-spiro[fluorene-9,9'-xanthene]-2-ylindeno[2,1-a]carbazole
CID 146321981
4-[3-(3-methylphenyl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129128255
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170410069
6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-(4-naphthalen-2-ylphenyl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 142504521
7-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylfluorene-1-carbonitrile
CID 129099191
6-[7-(9,9-dimethylfluoren-4-yl)-9,9-diphenylfluoren-2-yl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 126543844

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile (CID 146322016) is 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile is Cc1ccc2c(c1)C1(c3ccccc3Oc3cc(C4N=C(c5cccc(-c6ccc(C#N)cc6)c5)NC(c5ccccc5)N4)ccc31)c1cccc(C3NC(c4ccccc4)=NC(c4ccccc4)N3)c1-2.
What is the InChIKey of 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile?
The InChIKey is XQMRYUQLOPSNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47N7O/c1-39-27-33-48-53(35-39)63(52-25-14-23-49(56(48)52)62-69-58(43-17-7-3-8-18-43)65-59(70-62)44-19-9-4-10-20-44)50-24-11-12-26-54(50)71-55-37-47(32-34-51(55)63)61-67-57(42-15-5-2-6-16-42)66-60(68-61)46-22-13-21-45(36-46)41-30-28-40(38-64)29-31-41/h2-37,57-58,61-62,67,69H,1H3,(H,65,70)(H,66,68).
What are the key properties of 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile?
4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile has a molecular weight of 918.12 g/mol, XLogP of 12.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-2-methylspiro[fluorene-9,9'-xanthene]-3'-yl]-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 146322016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).