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

C46H29N3O — CID 123961039

IUPAC2-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
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3cc4c(oc5ccccc54)c4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)=C1
InChIInChI=1S/C46H29N3O/c1-3-15-28(16-4-1)43-47-44(29-17-5-2-6-18-29)49-45(48-43)35-27-34-32-21-10-14-26-39(32)50-42(34)40-33-22-9-13-25-38(33)46(41(35)40)36-23-11-7-19-30(36)31-20-8-12-24-37(31)46/h1-5,7-17,19-27H,6,18H2
InChIKeyFTVDOXAHIMJSEL-UHFFFAOYSA-N
MW639.76 g/mol
LogP11.18
Rot. Bonds3

About 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

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 (PubChem CID 123961039) has the molecular formula C46H29N3O and a molecular weight of 639.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123961039
Molecular FormulaC46H29N3O
Molecular Weight639.76 g/mol
Exact Mass639.23
IUPAC Name2-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
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3cc4c(oc5ccccc54)c4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)=C1
InChIInChI=1S/C46H29N3O/c1-3-15-28(16-4-1)43-47-44(29-17-5-2-6-18-29)49-45(48-43)35-27-34-32-21-10-14-26-39(32)50-42(34)40-33-22-9-13-25-38(33)46(41(35)40)36-23-11-7-19-30(36)31-20-8-12-24-37(31)46/h1-5,7-17,19-27H,6,18H2
InChIKeyFTVDOXAHIMJSEL-UHFFFAOYSA-N
XLogP11.18
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4-dibenzofuran-4-yl-6-(7,9-diphenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171430910
3-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-N,N-bis(4-phenylphenyl)aniline
CID 170297555
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl-1,3,5-triazine
CID 122627070
2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 163502299
2,4-diphenyl-6-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2-[2-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159954340
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
CID 122627082
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-4-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 153368965
2-[4-(9,9-diphenylfluoren-2-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491019
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
2-dibenzofuran-4-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460729
4-cyclohexa-1,3-dien-1-yl-2-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidine-5-carbonitrile
CID 166865711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(c2nc(-c3ccccc3)nc(-c3cc4c(oc5ccccc54)c4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)=C1.
What is the InChIKey of 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?
The InChIKey is FTVDOXAHIMJSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O/c1-3-15-28(16-4-1)43-47-44(29-17-5-2-6-18-29)49-45(48-43)35-27-34-32-21-10-14-26-39(32)50-42(34)40-33-22-9-13-25-38(33)46(41(35)40)36-23-11-7-19-30(36)31-20-8-12-24-37(31)46/h1-5,7-17,19-27H,6,18H2.
What are the key properties of 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?
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 has a molecular weight of 639.76 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123961039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).