bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine

C99H96N8O26 — CID 161378496

IUPACbis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine
SMILESNC1=CCC2=CC=C3C=CC=C4C=CC1=C2C43.Nc1cccc2c(N)cccc12.O=C1CC(=O)c2cc3c(cc21)C(=O)NC3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOCCO)C(=O)N(CCOCCO)C3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOCCO)C(=O)N(CCOCCO)C3=O.OCCOCCOc1cccc2c(OCCOCCO)cccc12
InChIInChI=1S/2C22H22N2O8.C18H24O6.C16H13N.C11H5NO4.C10H10N2/c2*25-7-11-31-9-5-23-19(27)13-1-2-14-18-16(4-3-15(17(13)18)21(23)29)22(30)24(20(14)28)6-10-32-12-8-26;19-7-9-21-11-13-23-17-5-1-3-15-16(17)4-2-6-18(15)24-14-12-22-10-8-20;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;13-8-3-9(14)5-2-7-6(1-4(5)8)10(15)12-11(7)16;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h2*1-4,25-26H,5-12H2;1-6,19-20H,7-14H2;1-6,8-9,15H,7,17H2;1-2H,3H2,(H,12,15,16);1-6H,11-12H2
InChIKeyVRJYKPFVSDDTRJ-UHFFFAOYSA-N
MW1813.89 g/mol
LogP7.14
Rot. Bonds32

About bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine

bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine (PubChem CID 161378496) has the molecular formula C99H96N8O26 and a molecular weight of 1813.89 g/mol. Its IUPAC name is bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine.

Molecular Properties

Compound Namebis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine
PubChem CID161378496
Molecular FormulaC99H96N8O26
Molecular Weight1813.89 g/mol
Exact Mass1812.64
IUPAC Namebis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine
SMILESNC1=CCC2=CC=C3C=CC=C4C=CC1=C2C43.Nc1cccc2c(N)cccc12.O=C1CC(=O)c2cc3c(cc21)C(=O)NC3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOCCO)C(=O)N(CCOCCO)C3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOCCO)C(=O)N(CCOCCO)C3=O.OCCOCCOc1cccc2c(OCCOCCO)cccc12
InChIInChI=1S/2C22H22N2O8.C18H24O6.C16H13N.C11H5NO4.C10H10N2/c2*25-7-11-31-9-5-23-19(27)13-1-2-14-18-16(4-3-15(17(13)18)21(23)29)22(30)24(20(14)28)6-10-32-12-8-26;19-7-9-21-11-13-23-17-5-1-3-15-16(17)4-2-6-18(15)24-14-12-22-10-8-20;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;13-8-3-9(14)5-2-7-6(1-4(5)8)10(15)12-11(7)16;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h2*1-4,25-26H,5-12H2;1-6,19-20H,7-14H2;1-6,8-9,15H,7,17H2;1-2H,3H2,(H,12,15,16);1-6H,11-12H2
InChIKeyVRJYKPFVSDDTRJ-UHFFFAOYSA-N
XLogP7.14
TPSA503.11 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.89
LogP ≤ 57.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine?
The IUPAC name of bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine (CID 161378496) is bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine.
What is the SMILES notation for bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine?
The canonical SMILES for bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine is NC1=CCC2=CC=C3C=CC=C4C=CC1=C2C43.Nc1cccc2c(N)cccc12.O=C1CC(=O)c2cc3c(cc21)C(=O)NC3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOCCO)C(=O)N(CCOCCO)C3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCOCCO)C(=O)N(CCOCCO)C3=O.OCCOCCOc1cccc2c(OCCOCCO)cccc12.
What is the InChIKey of bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine?
The InChIKey is VRJYKPFVSDDTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N2O8.C18H24O6.C16H13N.C11H5NO4.C10H10N2/c2*25-7-11-31-9-5-23-19(27)13-1-2-14-18-16(4-3-15(17(13)18)21(23)29)22(30)24(20(14)28)6-10-32-12-8-26;19-7-9-21-11-13-23-17-5-1-3-15-16(17)4-2-6-18(15)24-14-12-22-10-8-20;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;13-8-3-9(14)5-2-7-6(1-4(5)8)10(15)12-11(7)16;11-9-5-1-3-7-8(9)4-2-6-10(7)12/h2*1-4,25-26H,5-12H2;1-6,19-20H,7-14H2;1-6,8-9,15H,7,17H2;1-2H,3H2,(H,12,15,16);1-6H,11-12H2.
What are the key properties of bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine?
bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine has a molecular weight of 1813.89 g/mol, XLogP of 7.14, 32 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6,13-bis[2-(2-hydroxyethoxy)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);3,10c-dihydropyren-1-amine;cyclopenta[f]isoindole-1,3,5,7-tetrone;2-[2-[5-[2-(2-hydroxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethanol;naphthalene-1,5-diamine is sourced from PubChem (CID 161378496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).