9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole

C45H34N4O — CID 146395864

IUPAC9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(N5C6=C(C=C(c7ccccc7)CC6)C6C=CC=CC65)c34)n2)=C1
InChIInChI=1S/C45H34N4O/c1-4-13-29(14-5-1)32-24-26-38-36(27-32)34-19-10-11-20-37(34)49(38)39-21-12-22-40-42(39)35-25-23-33(28-41(35)50-40)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-8,10-17,19-23,25,27-28,34,37H,9,18,24,26H2
InChIKeyJKMAJKCQEPXGLJ-UHFFFAOYSA-N
MW646.79 g/mol
LogP10.90
Rot. Bonds5

About 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole

9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole (PubChem CID 146395864) has the molecular formula C45H34N4O and a molecular weight of 646.79 g/mol. Its IUPAC name is 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole
PubChem CID146395864
Molecular FormulaC45H34N4O
Molecular Weight646.79 g/mol
Exact Mass646.27
IUPAC Name9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole
SMILESC1=CCCC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(N5C6=C(C=C(c7ccccc7)CC6)C6C=CC=CC65)c34)n2)=C1
InChIInChI=1S/C45H34N4O/c1-4-13-29(14-5-1)32-24-26-38-36(27-32)34-19-10-11-20-37(34)49(38)39-21-12-22-40-42(39)35-25-23-33(28-41(35)50-40)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-8,10-17,19-23,25,27-28,34,37H,9,18,24,26H2
InChIKeyJKMAJKCQEPXGLJ-UHFFFAOYSA-N
XLogP10.90
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole with MolForge

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Related Compounds

2-(4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-3-yl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-1-yl)carbazole
CID 170080428
2-cyclohexa-1,3-dien-1-yl-4-[5-methyl-4-(7-naphthalen-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 167007661
N-[4-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 170094690
5-[8-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 139342404
2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170367958
2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130439927
9-(7-phenyldibenzofuran-1-yl)-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170080580
2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine
CID 167182994
9-[7-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]carbazole
CID 170370315
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-(4-pyridin-2-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142353221
2-chloro-4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazine
CID 155201224
2-[2-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170126361

Frequently Asked Questions

What is the IUPAC name of 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole (CID 146395864) is 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole is C1=CCCC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(N5C6=C(C=C(c7ccccc7)CC6)C6C=CC=CC65)c34)n2)=C1.
What is the InChIKey of 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole?
The InChIKey is JKMAJKCQEPXGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O/c1-4-13-29(14-5-1)32-24-26-38-36(27-32)34-19-10-11-20-37(34)49(38)39-21-12-22-40-42(39)35-25-23-33(28-41(35)50-40)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-8,10-17,19-23,25,27-28,34,37H,9,18,24,26H2.
What are the key properties of 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole?
9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole has a molecular weight of 646.79 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 146395864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).