2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine

C63H40N6O — CID 144864340

IUPAC2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine
SMILESC1=CC=C(c2nc(-c3ccccc3)nc(-c3cccc4c3C3=CCC=C(c5nc(-c6ccccc6)nc(-c6ccccc6)n5)C=C3C43c4ccccc4-c4c3ccc3c4oc4ccccc43)n2)CC=C1
InChIInChI=1S/C63H40N6O/c1-2-7-21-41(20-6-1)59-65-60(42-26-12-5-13-27-42)69-62(68-59)48-32-19-34-50-54(48)47-31-18-28-43(61-66-57(39-22-8-3-9-23-39)64-58(67-61)40-24-10-4-11-25-40)38-52(47)63(50)49-33-16-14-30-46(49)55-51(63)37-36-45-44-29-15-17-35-53(44)70-56(45)55/h1-17,19-20,22-38H,18,21H2
InChIKeyBCIHVGQEKPVMGL-UHFFFAOYSA-N
MW897.05 g/mol
LogP14.65
Rot. Bonds6

About 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine

2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine (PubChem CID 144864340) has the molecular formula C63H40N6O and a molecular weight of 897.05 g/mol. Its IUPAC name is 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine
PubChem CID144864340
Molecular FormulaC63H40N6O
Molecular Weight897.05 g/mol
Exact Mass896.33
IUPAC Name2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine
SMILESC1=CC=C(c2nc(-c3ccccc3)nc(-c3cccc4c3C3=CCC=C(c5nc(-c6ccccc6)nc(-c6ccccc6)n5)C=C3C43c4ccccc4-c4c3ccc3c4oc4ccccc43)n2)CC=C1
InChIInChI=1S/C63H40N6O/c1-2-7-21-41(20-6-1)59-65-60(42-26-12-5-13-27-42)69-62(68-59)48-32-19-34-50-54(48)47-31-18-28-43(61-66-57(39-22-8-3-9-23-39)64-58(67-61)40-24-10-4-11-25-40)38-52(47)63(50)49-33-16-14-30-46(49)55-51(63)37-36-45-44-29-15-17-35-53(44)70-56(45)55/h1-17,19-20,22-38H,18,21H2
InChIKeyBCIHVGQEKPVMGL-UHFFFAOYSA-N
XLogP14.65
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.05
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-6'-yl-1,3,5-triazine
CID 123961039
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
CID 122627082
2-[9'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-yl]-4,6-diphenyl-1,3,5-triazine;2-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzofuran]-9'-yl]-4,6-diphenyl-1,3,5-triazine;methane
CID 162212925
2-(7H-cyclohepta[b][1]benzofuran-9-yl)-4-[2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)cyclohepta-1,3,6-trien-1-yl]-6-dibenzofuran-4-yl-1,3,5-triazine
CID 170078348
2-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-10-yl)-4,6-diphenyl-1,3,5-triazine
CID 118552995
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yl-1,3,5-triazine
CID 153288093
2-dibenzofuran-3-yl-4-dibenzofuran-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 167349495
2-[4-(9,9-diphenylfluoren-2-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491019
2-dibenzofuran-4-yl-4-[3-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602751
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]-1,3,5-triazine
CID 153284122
2-dibenzofuran-4-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460729
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl-1,3,5-triazine
CID 122627070

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine (CID 144864340) is 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine is C1=CC=C(c2nc(-c3ccccc3)nc(-c3cccc4c3C3=CCC=C(c5nc(-c6ccccc6)nc(-c6ccccc6)n5)C=C3C43c4ccccc4-c4c3ccc3c4oc4ccccc43)n2)CC=C1.
What is the InChIKey of 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is BCIHVGQEKPVMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N6O/c1-2-7-21-41(20-6-1)59-65-60(42-26-12-5-13-27-42)69-62(68-59)48-32-19-34-50-54(48)47-31-18-28-43(61-66-57(39-22-8-3-9-23-39)64-58(67-61)40-24-10-4-11-25-40)38-52(47)63(50)49-33-16-14-30-46(49)55-51(63)37-36-45-44-29-15-17-35-53(44)70-56(45)55/h1-17,19-20,22-38H,18,21H2.
What are the key properties of 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine?
2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 897.05 g/mol, XLogP of 14.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,5-trien-1-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6H-benzo[a]azulene-10,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 144864340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).