benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate)

C46H32N2O4 — CID 139089729

IUPACbenzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate)
SMILESCOC(=O)c1cc2c(cc3ccc4cccc5ccc2c3c45)[nH]1.COC(=O)c1cc2c(cc3ccc4cccc5ccc2c3c45)[nH]1.c1ccccc1
InChIInChI=1S/2C20H13NO2.C6H6/c2*1-23-20(22)17-10-15-14-8-7-12-4-2-3-11-5-6-13(9-16(15)21-17)19(14)18(11)12;1-2-4-6-5-3-1/h2*2-10,21H,1H3;1-6H
InChIKeyJCCTUFXKXKCAOZ-UHFFFAOYSA-N
MW676.77 g/mol
LogP11.39
Rot. Bonds2

About benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate)

benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate) (PubChem CID 139089729) has the molecular formula C46H32N2O4 and a molecular weight of 676.77 g/mol. Its IUPAC name is benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate).

Molecular Properties

Compound Namebenzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate)
PubChem CID139089729
Molecular FormulaC46H32N2O4
Molecular Weight676.77 g/mol
Exact Mass676.24
IUPAC Namebenzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate)
SMILESCOC(=O)c1cc2c(cc3ccc4cccc5ccc2c3c45)[nH]1.COC(=O)c1cc2c(cc3ccc4cccc5ccc2c3c45)[nH]1.c1ccccc1
InChIInChI=1S/2C20H13NO2.C6H6/c2*1-23-20(22)17-10-15-14-8-7-12-4-2-3-11-5-6-13(9-16(15)21-17)19(14)18(11)12;1-2-4-6-5-3-1/h2*2-10,21H,1H3;1-6H
InChIKeyJCCTUFXKXKCAOZ-UHFFFAOYSA-N
XLogP11.39
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate) with MolForge

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Related Compounds

3H-Benzo[e]indole-2-carboxylic acid
CID 354966
ethyl 1H-benzo[f]indole-2-carboxylate
CID 848533
methyl 6-methyl-1H-indole-2-carboxylate
CID 4715128
methyl 7-tert-butyl-9H-carbazole-3-carboxylate
CID 46244082
ethyl 5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxylate
CID 44231266
Methyl 5-methyl-1H-indole-2-carboxylate
CID 4777680
Methyl 5-[(E)-1,2-diphenylethenyl]-9H-carbazole-3-carboxylate
CID 11618315
6-[(Naphthalen-2-ylmethyl)-amino]-9H-beta-carboline-3-carboxylic acid methyl ester
CID 13837190
tert-butyl 6,6''-(ethyne-1,2-diyl)bis(9H-carbazole-3-carboxylate)
CID 52944071
ethyl 6-methyl-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 155564585
diethyl 2-[6-(5-methylnaphthalen-2-yl)-1H-indol-2-yl]-4,6-di(propan-2-yl)benzene-1,3-dicarboxylate
CID 156009954
3-(2-carboxyethyl)-4,6-diphenyl-1H-indole-2-carboxylic acid
CID 71281161

Frequently Asked Questions

What is the IUPAC name of benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate)?
The IUPAC name of benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate) (CID 139089729) is benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate).
What is the SMILES notation for benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate)?
The canonical SMILES for benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate) is COC(=O)c1cc2c(cc3ccc4cccc5ccc2c3c45)[nH]1.COC(=O)c1cc2c(cc3ccc4cccc5ccc2c3c45)[nH]1.c1ccccc1.
What is the InChIKey of benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate)?
The InChIKey is JCCTUFXKXKCAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H13NO2.C6H6/c2*1-23-20(22)17-10-15-14-8-7-12-4-2-3-11-5-6-13(9-16(15)21-17)19(14)18(11)12;1-2-4-6-5-3-1/h2*2-10,21H,1H3;1-6H.
What are the key properties of benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate)?
benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate) has a molecular weight of 676.77 g/mol, XLogP of 11.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(methyl 5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene-4-carboxylate) is sourced from PubChem (CID 139089729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).