9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole

C55H44N3S+ — CID 163895663

IUPAC9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
SMILESCCC1=C(c2ccccc2)NC(c2cccc(-n3c4ccccc4c4cc(-c5cccc6c5sc5c(-c7ccccc7)cccc56)ccc43)c2)[NH2+]C(c2ccccc2)C1
InChIInChI=1S/C55H43N3S/c1-2-36-35-49(38-19-8-4-9-20-38)56-55(57-52(36)39-21-10-5-11-22-39)41-23-14-24-42(33-41)58-50-30-13-12-25-45(50)48-34-40(31-32-51(48)58)44-27-16-29-47-46-28-15-26-43(53(46)59-54(44)47)37-17-6-3-7-18-37/h3-34,49,55-57H,2,35H2,1H3/p+1
InChIKeyQFJJIHVNHOMDEG-UHFFFAOYSA-O
MW779.05 g/mol
LogP13.60
Rot. Bonds7

About 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole

9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole (PubChem CID 163895663) has the molecular formula C55H44N3S+ and a molecular weight of 779.05 g/mol. Its IUPAC name is 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole.

Molecular Properties

Compound Name9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
PubChem CID163895663
Molecular FormulaC55H44N3S+
Molecular Weight779.05 g/mol
Exact Mass778.33
IUPAC Name9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
SMILESCCC1=C(c2ccccc2)NC(c2cccc(-n3c4ccccc4c4cc(-c5cccc6c5sc5c(-c7ccccc7)cccc56)ccc43)c2)[NH2+]C(c2ccccc2)C1
InChIInChI=1S/C55H43N3S/c1-2-36-35-49(38-19-8-4-9-20-38)56-55(57-52(36)39-21-10-5-11-22-39)41-23-14-24-42(33-41)58-50-30-13-12-25-45(50)48-34-40(31-32-51(48)58)44-27-16-29-47-46-28-15-26-43(53(46)59-54(44)47)37-17-6-3-7-18-37/h3-34,49,55-57H,2,35H2,1H3/p+1
InChIKeyQFJJIHVNHOMDEG-UHFFFAOYSA-O
XLogP13.60
TPSA33.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.05
LogP ≤ 513.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole with MolForge

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Related Compounds

3-(6-phenyldibenzothiophen-4-yl)-9-triphenylen-2-ylcarbazole
CID 87156299
3,6-bis(9-phenylcarbazol-3-yl)-9-(6-phenyldibenzothiophen-4-yl)carbazole
CID 88594595
methane;9-[4-(10-phenylanthracen-9-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
CID 158753053
3-[2,6-bis(9-phenylcarbazol-3-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 58099686
N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 150047610
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydro-1,3,5-triazin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
CID 145077606
3-(6-phenanthren-2-yldibenzothiophen-4-yl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87156657
9-[3-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]phenyl]carbazole
CID 140627731
9-[4-[6-(4-carbazol-9-ylphenyl)dibenzothiophen-4-yl]phenyl]carbazole
CID 118595129
3-dibenzothiophen-4-yl-9-[3-[6-(4-phenylphenyl)-2-pyridinyl]phenyl]carbazole
CID 153214639
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-[2-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 161346231

Frequently Asked Questions

What is the IUPAC name of 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole?
The IUPAC name of 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole (CID 163895663) is 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole.
What is the SMILES notation for 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole?
The canonical SMILES for 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole is CCC1=C(c2ccccc2)NC(c2cccc(-n3c4ccccc4c4cc(-c5cccc6c5sc5c(-c7ccccc7)cccc56)ccc43)c2)[NH2+]C(c2ccccc2)C1.
What is the InChIKey of 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole?
The InChIKey is QFJJIHVNHOMDEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H43N3S/c1-2-36-35-49(38-19-8-4-9-20-38)56-55(57-52(36)39-21-10-5-11-22-39)41-23-14-24-42(33-41)58-50-30-13-12-25-45(50)48-34-40(31-32-51(48)58)44-27-16-29-47-46-28-15-26-43(53(46)59-54(44)47)37-17-6-3-7-18-37/h3-34,49,55-57H,2,35H2,1H3/p+1.
What are the key properties of 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole?
9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole has a molecular weight of 779.05 g/mol, XLogP of 13.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(6-ethyl-4,7-diphenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-3-ium-2-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole is sourced from PubChem (CID 163895663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).