1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]

C47H31N5 — CID 142607111

IUPAC1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]
SMILESC=CC1=C(C=C)C2(c3ccccc31)c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1-n1c2nc2ccccc21
InChIInChI=1S/C47H31N5/c1-3-34-36-23-11-12-25-38(36)47(37(34)4-2)42-35(24-16-28-41(42)52-40-27-14-13-26-39(40)48-46(47)52)32-21-15-22-33(29-32)45-50-43(30-17-7-5-8-18-30)49-44(51-45)31-19-9-6-10-20-31/h3-29H,1-2H2
InChIKeyDRNMXPZVDDOWQC-UHFFFAOYSA-N
MW665.80 g/mol
LogP10.67
Rot. Bonds6

About 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]

1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] (PubChem CID 142607111) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole].

Molecular Properties

Compound Name1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]
PubChem CID142607111
Molecular FormulaC47H31N5
Molecular Weight665.80 g/mol
Exact Mass665.26
IUPAC Name1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]
SMILESC=CC1=C(C=C)C2(c3ccccc31)c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1-n1c2nc2ccccc21
InChIInChI=1S/C47H31N5/c1-3-34-36-23-11-12-25-38(36)47(37(34)4-2)42-35(24-16-28-41(42)52-40-27-14-13-26-39(40)48-46(47)52)32-21-15-22-33(29-32)45-50-43(30-17-7-5-8-18-30)49-44(51-45)31-19-9-6-10-20-31/h3-29H,1-2H2
InChIKeyDRNMXPZVDDOWQC-UHFFFAOYSA-N
XLogP10.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-benzo[a]anthracen-4-ylphenyl)-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]
CID 142607112
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]-1'-amine
CID 162484216
2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole
CID 118688255
2'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]
CID 142607289
2,4-bis(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine
CID 90059518
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 139521335
4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole
CID 162484029
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688206
1'-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167177028
2',3'-bis(ethenyl)-6'-phenylspiro[fluorene-9,1'-indene]
CID 142340746
2,4-diphenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-1,3,5-triazine
CID 130375016
17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene];bis(17-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]);17-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 159805413

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]?
The IUPAC name of 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] (CID 142607111) is 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole].
What is the SMILES notation for 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]?
The canonical SMILES for 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] is C=CC1=C(C=C)C2(c3ccccc31)c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc1-n1c2nc2ccccc21.
What is the InChIKey of 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]?
The InChIKey is DRNMXPZVDDOWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5/c1-3-34-36-23-11-12-25-38(36)47(37(34)4-2)42-35(24-16-28-41(42)52-40-27-14-13-26-39(40)48-46(47)52)32-21-15-22-33(29-32)45-50-43(30-17-7-5-8-18-30)49-44(51-45)31-19-9-6-10-20-31/h3-29H,1-2H2.
What are the key properties of 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole]?
1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] has a molecular weight of 665.80 g/mol, XLogP of 10.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(ethenyl)spiro[indene-1,11'-indolo[1,2-a]benzimidazole] is sourced from PubChem (CID 142607111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).