bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate

C96H118N10O6 — CID 139190155

IUPACbis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2c1[nH]c1ccccc12)Nc1cccc2c1[nH]c1ccccc12.O=C(Nc1cccc2c1[nH]c1ccccc12)Nc1cccc2c1[nH]c1ccccc12.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/2C25H18N4O.2C16H36N.2C7H6O2/c2*30-25(28-21-13-5-9-17-15-7-1-3-11-19(15)26-23(17)21)29-22-14-6-10-18-16-8-2-4-12-20(16)27-24(18)22;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6/h2*1-14,26-27H,(H2,28,29,30);2*5-16H2,1-4H3;2*1-5H,(H,8,9)/q;;2*+1;;/p-2
InChIKeyAQZZCHBTFQMZRF-UHFFFAOYSA-L
MW1508.06 g/mol
LogP23.31
Rot. Bonds30

About bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate

bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate (PubChem CID 139190155) has the molecular formula C96H118N10O6 and a molecular weight of 1508.06 g/mol. Its IUPAC name is bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate.

Molecular Properties

Compound Namebis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate
PubChem CID139190155
Molecular FormulaC96H118N10O6
Molecular Weight1508.06 g/mol
Exact Mass1506.92
IUPAC Namebis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2c1[nH]c1ccccc12)Nc1cccc2c1[nH]c1ccccc12.O=C(Nc1cccc2c1[nH]c1ccccc12)Nc1cccc2c1[nH]c1ccccc12.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/2C25H18N4O.2C16H36N.2C7H6O2/c2*30-25(28-21-13-5-9-17-15-7-1-3-11-19(15)26-23(17)21)29-22-14-6-10-18-16-8-2-4-12-20(16)27-24(18)22;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6/h2*1-14,26-27H,(H2,28,29,30);2*5-16H2,1-4H3;2*1-5H,(H,8,9)/q;;2*+1;;/p-2
InChIKeyAQZZCHBTFQMZRF-UHFFFAOYSA-L
XLogP23.31
TPSA225.68 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001508.06
LogP ≤ 523.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 139090512
N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate
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bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
CID 139144716
benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)
CID 139144717
1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate
CID 139180485
bis(N-(1H-benzimidazol-2-yl)-7-(1H-indol-7-ylcarbamoylamino)-1H-indole-2-carboxamide);tetrakis(tetrabutylazanium);tetrabenzoate
CID 139191029
7-(1H-indol-7-ylcarbamoylamino)-N-(1-methylbenzimidazol-2-yl)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate;hydrate
CID 139191030
N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate
CID 139193620
N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate
CID 139193621
tert-butyl (2S)-2-[7-[2-[(2S)-1-benzoyloxypyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 146883839
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-[di(propan-2-yl)amino]ethyl]-4-[6-[2-[4-[2-[di(propan-2-yl)amino]ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzamide;N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 157266761
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzoic acid;N-[2-(dimethylamino)ethyl]-4-[6-[2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzamide;N',N'-dimethylethane-1,2-diamine
CID 157907445

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate?
The IUPAC name of bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate (CID 139190155) is bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate.
What is the SMILES notation for bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate?
The canonical SMILES for bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2c1[nH]c1ccccc12)Nc1cccc2c1[nH]c1ccccc12.O=C(Nc1cccc2c1[nH]c1ccccc12)Nc1cccc2c1[nH]c1ccccc12.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate?
The InChIKey is AQZZCHBTFQMZRF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H18N4O.2C16H36N.2C7H6O2/c2*30-25(28-21-13-5-9-17-15-7-1-3-11-19(15)26-23(17)21)29-22-14-6-10-18-16-8-2-4-12-20(16)27-24(18)22;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6/h2*1-14,26-27H,(H2,28,29,30);2*5-16H2,1-4H3;2*1-5H,(H,8,9)/q;;2*+1;;/p-2.
What are the key properties of bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate?
bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate has a molecular weight of 1508.06 g/mol, XLogP of 23.31, 30 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate is sourced from PubChem (CID 139190155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).