2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile

C43H29N4O5+ — CID 154619971

IUPAC2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(c2c3c(O)ccc4c3c3c5c(ccc(O)c25)CCN3CC4)=C(O)C1=c1c2c(O)ccc3c2c2c4c(ccc(O)c14)CC[N+]=2CC3
InChIInChI=1S/C43H28N4O5/c1-45-23(18-44)32-39(37-33-24(48)6-2-19-10-14-46-15-11-20-3-7-25(49)34(37)29(20)41(46)28(19)33)43(52)40(32)38-35-26(50)8-4-21-12-16-47-17-13-22-5-9-27(51)36(38)31(22)42(47)30(21)35/h2-9H,10-17H2,(H4-,48,49,50,51,52)/p+1
InChIKeyPVZYQWNSWCBMHD-UHFFFAOYSA-O
MW681.73 g/mol
LogP5.47
Rot. Bonds1

About 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile

2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 154619971) has the molecular formula C43H29N4O5+ and a molecular weight of 681.73 g/mol. Its IUPAC name is 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile
PubChem CID154619971
Molecular FormulaC43H29N4O5+
Molecular Weight681.73 g/mol
Exact Mass681.21
IUPAC Name2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(c2c3c(O)ccc4c3c3c5c(ccc(O)c25)CCN3CC4)=C(O)C1=c1c2c(O)ccc3c2c2c4c(ccc(O)c14)CC[N+]=2CC3
InChIInChI=1S/C43H28N4O5/c1-45-23(18-44)32-39(37-33-24(48)6-2-19-10-14-46-15-11-20-3-7-25(49)34(37)29(20)41(46)28(19)33)43(52)40(32)38-35-26(50)8-4-21-12-16-47-17-13-22-5-9-27(51)36(38)31(22)42(47)30(21)35/h2-9H,10-17H2,(H4-,48,49,50,51,52)/p+1
InChIKeyPVZYQWNSWCBMHD-UHFFFAOYSA-O
XLogP5.47
TPSA135.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.73
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile (CID 154619971) is 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C(c2c3c(O)ccc4c3c3c5c(ccc(O)c25)CCN3CC4)=C(O)C1=c1c2c(O)ccc3c2c2c4c(ccc(O)c14)CC[N+]=2CC3.
What is the InChIKey of 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is PVZYQWNSWCBMHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H28N4O5/c1-45-23(18-44)32-39(37-33-24(48)6-2-19-10-14-46-15-11-20-3-7-25(49)34(37)29(20)41(46)28(19)33)43(52)40(32)38-35-26(50)8-4-21-12-16-47-17-13-22-5-9-27(51)36(38)31(22)42(47)30(21)35/h2-9H,10-17H2,(H4-,48,49,50,51,52)/p+1.
What are the key properties of 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile?
2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 681.73 g/mol, XLogP of 5.47, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,14-dihydroxy-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),11,13,15(19),16-heptaen-19-yl)-4-(2,14-dihydroxy-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),8(17),11(16),12,14-heptaen-19-ylidene)-3-hydroxycyclobut-2-en-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 154619971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).