15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

C34H18N6O — CID 140951115

IUPAC15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
SMILES[C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)nc3c3cccn3c2cc1[N+]#[C-]
InChIInChI=1S/C34H18N6O/c1-35-26-19-25-24-14-15-33(38-34(24)29-10-7-17-39(29)30(25)20-27(26)36-2)41-21-12-13-23-22-8-3-4-9-28(22)40(31(23)18-21)32-11-5-6-16-37-32/h3-20H
InChIKeyDVWPUWGZUKWLSE-UHFFFAOYSA-N
MW526.56 g/mol
LogP9.03
Rot. Bonds3

About 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (PubChem CID 140951115) has the molecular formula C34H18N6O and a molecular weight of 526.56 g/mol. Its IUPAC name is 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
PubChem CID140951115
Molecular FormulaC34H18N6O
Molecular Weight526.56 g/mol
Exact Mass526.15
IUPAC Name15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
SMILES[C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)nc3c3cccn3c2cc1[N+]#[C-]
InChIInChI=1S/C34H18N6O/c1-35-26-19-25-24-14-15-33(38-34(24)29-10-7-17-39(29)30(25)20-27(26)36-2)41-21-12-13-23-22-8-3-4-9-28(22)40(31(23)18-21)32-11-5-6-16-37-32/h3-20H
InChIKeyDVWPUWGZUKWLSE-UHFFFAOYSA-N
XLogP9.03
TPSA53.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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US11780845, Example 1408
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Frequently Asked Questions

What is the IUPAC name of 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?
The IUPAC name of 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (CID 140951115) is 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.
What is the SMILES notation for 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?
The canonical SMILES for 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is [C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)nc3c3cccn3c2cc1[N+]#[C-].
What is the InChIKey of 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?
The InChIKey is DVWPUWGZUKWLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N6O/c1-35-26-19-25-24-14-15-33(38-34(24)29-10-7-17-39(29)30(25)20-27(26)36-2)41-21-12-13-23-22-8-3-4-9-28(22)40(31(23)18-21)32-11-5-6-16-37-32/h3-20H.
What are the key properties of 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?
15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene has a molecular weight of 526.56 g/mol, XLogP of 9.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-diisocyano-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is sourced from PubChem (CID 140951115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).