3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine

C47H45N3O — CID 166611329

IUPAC3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine
SMILESCCCCCCN1c2ccccc2Oc2cc(C(c3ccc4c(c3)c3ccccc3n4CC)c3ccc4c(c3)c3ccccc3n4CC)ccc21
InChIInChI=1S/C47H45N3O/c1-4-7-8-15-28-50-43-20-13-14-21-45(43)51-46-31-34(24-27-44(46)50)47(32-22-25-41-37(29-32)35-16-9-11-18-39(35)48(41)5-2)33-23-26-42-38(30-33)36-17-10-12-19-40(36)49(42)6-3/h9-14,16-27,29-31,47H,4-8,15,28H2,1-3H3
InChIKeyYQNDLNUSAKKOOW-UHFFFAOYSA-N
MW667.90 g/mol
LogP12.95
Rot. Bonds10

About 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine

3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine (PubChem CID 166611329) has the molecular formula C47H45N3O and a molecular weight of 667.90 g/mol. Its IUPAC name is 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine.

Molecular Properties

Compound Name3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine
PubChem CID166611329
Molecular FormulaC47H45N3O
Molecular Weight667.90 g/mol
Exact Mass667.36
IUPAC Name3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine
SMILESCCCCCCN1c2ccccc2Oc2cc(C(c3ccc4c(c3)c3ccccc3n4CC)c3ccc4c(c3)c3ccccc3n4CC)ccc21
InChIInChI=1S/C47H45N3O/c1-4-7-8-15-28-50-43-20-13-14-21-45(43)51-46-31-34(24-27-44(46)50)47(32-22-25-41-37(29-32)35-16-9-11-18-39(35)48(41)5-2)33-23-26-42-38(30-33)36-17-10-12-19-40(36)49(42)6-3/h9-14,16-27,29-31,47H,4-8,15,28H2,1-3H3
InChIKeyYQNDLNUSAKKOOW-UHFFFAOYSA-N
XLogP12.95
TPSA22.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.90
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

YoYo-1
CID 6438136
N-(8-methoxy-2-methylquinolin-4-yl)-N,9-dimethylcarbazol-3-amine
CID 151953463
1-methoxy-9-[(1-methoxy-9H-carbazol-3-yl)methyl]-3-methylcarbazole
CID 375158
13-Methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene
CID 10256279
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10475467
6-Methoxy-4,5-dimethyl-1-(2-methylphenyl)-2,3-dihydropyrrolo[3,2-c]quinolin-5-ium iodide
CID 44366539
Quinoline, 4-[3-[(1-methyl-1H-indol-7-yl)methoxy]phenyl]-3-(phenylmethyl)-8-(trifluoromethyl)-
CID 45270660
Chrestfoline C
CID 375157
6H-Benzo(b)pyrrolo(3,2,1-jk)(4,1)benzoxazepine-1-ethanamine, N,N,2-trimethyl-, monohydrochloride
CID 3044571
N-[(9-ethyl-9H-carbazol-3-yl)methylene]-N-[4-(2-methoxyphenyl)-1-piperazinyl]amine
CID 5347712
6-Methoxy-13-methyl-16-(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene
CID 44315659
3-[6-(3-Carbamimidoylphenyl)-9-[(3-methoxyphenyl)methyl]carbazol-3-yl]benzenecarboximidamide
CID 155518751

Frequently Asked Questions

What is the IUPAC name of 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine?
The IUPAC name of 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine (CID 166611329) is 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine.
What is the SMILES notation for 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine?
The canonical SMILES for 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine is CCCCCCN1c2ccccc2Oc2cc(C(c3ccc4c(c3)c3ccccc3n4CC)c3ccc4c(c3)c3ccccc3n4CC)ccc21.
What is the InChIKey of 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine?
The InChIKey is YQNDLNUSAKKOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N3O/c1-4-7-8-15-28-50-43-20-13-14-21-45(43)51-46-31-34(24-27-44(46)50)47(32-22-25-41-37(29-32)35-16-9-11-18-39(35)48(41)5-2)33-23-26-42-38(30-33)36-17-10-12-19-40(36)49(42)6-3/h9-14,16-27,29-31,47H,4-8,15,28H2,1-3H3.
What are the key properties of 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine?
3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine has a molecular weight of 667.90 g/mol, XLogP of 12.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(9-ethylcarbazol-3-yl)methyl]-10-hexylphenoxazine is sourced from PubChem (CID 166611329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).