1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride

C93H104Cl2N8O8 — CID 159995007

IUPAC1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride
SMILESC.C.CC(=O)c1ccc2[nH]c3ccc(C(C)=O)cc3c2c1.CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C.CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C.CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C.Cl.Cl.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/3C21H24N2O2.C16H13NO2.C12H9N.2CH4.2ClH/c3*1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23;1-9(18)11-3-5-15-13(7-11)14-8-12(10(2)19)4-6-16(14)17-15;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;;/h3*5-8,11-13,22H,9-10H2,1-4H3;3-8,17H,1-2H3;1-8,13H;2*1H4;2*1H
InChIKeyUNNUZKUJCDXPCF-UHFFFAOYSA-N
MW1532.81 g/mol
LogP21.76
Rot. Bonds20

About 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride

1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride (PubChem CID 159995007) has the molecular formula C93H104Cl2N8O8 and a molecular weight of 1532.81 g/mol. Its IUPAC name is 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride.

Molecular Properties

Compound Name1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride
PubChem CID159995007
Molecular FormulaC93H104Cl2N8O8
Molecular Weight1532.81 g/mol
Exact Mass1530.74
IUPAC Name1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride
SMILESC.C.CC(=O)c1ccc2[nH]c3ccc(C(C)=O)cc3c2c1.CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C.CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C.CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C.Cl.Cl.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/3C21H24N2O2.C16H13NO2.C12H9N.2CH4.2ClH/c3*1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23;1-9(18)11-3-5-15-13(7-11)14-8-12(10(2)19)4-6-16(14)17-15;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;;/h3*5-8,11-13,22H,9-10H2,1-4H3;3-8,17H,1-2H3;1-8,13H;2*1H4;2*1H
InChIKeyUNNUZKUJCDXPCF-UHFFFAOYSA-N
XLogP21.76
TPSA219.02 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.81
LogP ≤ 521.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride with MolForge

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Related Compounds

9-acetyl-6-[2-(propan-2-ylamino)ethyl]-1,2-dihydrocyclopenta[c]carbazol-3-one
CID 45381553
1-[3-methylidene-6-[2-(propan-2-ylamino)ethyl]-1,2-dihydrocyclopenta[c]carbazol-9-yl]ethanone
CID 90260279
1-[6-acetyl-9-(2-bromoethyl)carbazol-3-yl]ethanone
CID 58544922
methyl 3-(9H-carbazol-3-yl)-3-oxopropanoate
CID 82667262
1-[6-acetyl-9-[2-(butan-2-ylamino)ethyl]carbazol-3-yl]ethanone;1-[6-acetyl-2,7-dihydroxy-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone;1-[6-acetyl-9-[2-(ethylamino)ethyl]carbazol-3-yl]ethanone;1-[6-acetyl-9-[2-(methylamino)ethyl]carbazol-3-yl]ethanone;1-[6-acetyl-9-[2-(propylamino)ethyl]carbazol-3-yl]ethanone
CID 159813836
1-(6-acetyl-9-ethylcarbazol-3-yl)ethanone
CID 622083
N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-9H-carbazole-3-carboxamide
CID 67461997
(Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one
CID 143973294
1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
CID 19982347
1-[6-acetyl-9-[3-(azepan-1-yl)propyl]carbazol-3-yl]ethanone
CID 45381456
N-[(2S,3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-9H-carbazole-3-carboxamide
CID 158196704
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(9H-carbazol-3-yl)methanone
CID 139458547

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride?
The IUPAC name of 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride (CID 159995007) is 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride.
What is the SMILES notation for 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride?
The canonical SMILES for 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride is C.C.CC(=O)c1ccc2[nH]c3ccc(C(C)=O)cc3c2c1.CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C.CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C.CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C.Cl.Cl.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride?
The InChIKey is UNNUZKUJCDXPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H24N2O2.C16H13NO2.C12H9N.2CH4.2ClH/c3*1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23;1-9(18)11-3-5-15-13(7-11)14-8-12(10(2)19)4-6-16(14)17-15;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;;/h3*5-8,11-13,22H,9-10H2,1-4H3;3-8,17H,1-2H3;1-8,13H;2*1H4;2*1H.
What are the key properties of 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride?
1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride has a molecular weight of 1532.81 g/mol, XLogP of 21.76, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride is sourced from PubChem (CID 159995007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).