9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole

C49H41N3O — CID 163642782

IUPAC9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole
SMILESCCC1=C(C2=CC=CCC2)NC(c2cccc(-n3c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)c2)NC(c2ccccc2)C1
InChIInChI=1S/C49H41N3O/c1-2-32-31-43(33-15-5-3-6-16-33)50-49(51-47(32)34-17-7-4-8-18-34)36-19-13-20-37(29-36)52-44-25-11-9-21-39(44)42-30-35(27-28-45(42)52)38-23-14-24-41-40-22-10-12-26-46(40)53-48(38)41/h3-7,9-17,19-30,43,49-51H,2,8,18,31H2,1H3
InChIKeyIFRQYPQGUWTPOT-UHFFFAOYSA-N
MW687.89 g/mol
LogP12.61
Rot. Bonds6

About 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole

9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole (PubChem CID 163642782) has the molecular formula C49H41N3O and a molecular weight of 687.89 g/mol. Its IUPAC name is 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole.

Molecular Properties

Compound Name9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole
PubChem CID163642782
Molecular FormulaC49H41N3O
Molecular Weight687.89 g/mol
Exact Mass687.32
IUPAC Name9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole
SMILESCCC1=C(C2=CC=CCC2)NC(c2cccc(-n3c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)c2)NC(c2ccccc2)C1
InChIInChI=1S/C49H41N3O/c1-2-32-31-43(33-15-5-3-6-16-33)50-49(51-47(32)34-17-7-4-8-18-34)36-19-13-20-37(29-36)52-44-25-11-9-21-39(44)42-30-35(27-28-45(42)52)38-23-14-24-41-40-22-10-12-26-46(40)53-48(38)41/h3-7,9-17,19-30,43,49-51H,2,8,18,31H2,1H3
InChIKeyIFRQYPQGUWTPOT-UHFFFAOYSA-N
XLogP12.61
TPSA42.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole with MolForge

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Related Compounds

3-dibenzofuran-4-yl-9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 145077505
3-dibenzofuran-4-yl-9-[3-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]carbazole
CID 71004884
3-cyclohexa-1,3-dien-1-yl-9-(2-dibenzofuran-4-yl-9-phenylcarbazol-4-yl)-6-phenylcarbazole
CID 163435129
3-dibenzofuran-4-yl-9-(9-phenylcarbazol-3-yl)carbazole
CID 170132775
3-dibenzofuran-4-yl-9-(3-dibenzofuran-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 121449361
9-[3-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-3-dibenzofuran-4-yl-6-phenylcarbazole
CID 145067647
9-[3-(8-carbazol-9-yldibenzofuran-4-yl)phenyl]-3-dibenzofuran-4-ylcarbazole
CID 58099745
2-dibenzofuran-4-yl-5,7-diphenylindolo[2,3-b]carbazole;5-(4-dibenzofuran-4-ylphenyl)-7-phenylindolo[2,3-b]carbazole;5,7-diphenyl-2-(9-phenylcarbazol-3-yl)indolo[2,3-b]carbazole
CID 160885475
3-dibenzofuran-4-yl-9-(3,5-dinaphthalen-1-ylphenyl)carbazole
CID 142356757
3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 134313296
5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 126589938
3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 121262432

Frequently Asked Questions

What is the IUPAC name of 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole?
The IUPAC name of 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole (CID 163642782) is 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole.
What is the SMILES notation for 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole?
The canonical SMILES for 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole is CCC1=C(C2=CC=CCC2)NC(c2cccc(-n3c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)c2)NC(c2ccccc2)C1.
What is the InChIKey of 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole?
The InChIKey is IFRQYPQGUWTPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N3O/c1-2-32-31-43(33-15-5-3-6-16-33)50-49(51-47(32)34-17-7-4-8-18-34)36-19-13-20-37(29-36)52-44-25-11-9-21-39(44)42-30-35(27-28-45(42)52)38-23-14-24-41-40-22-10-12-26-46(40)53-48(38)41/h3-7,9-17,19-30,43,49-51H,2,8,18,31H2,1H3.
What are the key properties of 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole?
9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole has a molecular weight of 687.89 g/mol, XLogP of 12.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole is sourced from PubChem (CID 163642782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).