(Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine

C47H32N6O — CID 139341190

IUPAC(Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine
SMILESCC1(C)c2cc(-c3ccc4c5c(cccc35)/C(=N/c3ccccn3)N4)ccc2Oc2ccc(-c3ccc4c5c(cccc35)/C(=N/c3ccccn3)N4)cc21
InChIInChI=1S/C47H32N6O/c1-47(2)35-25-27(29-17-19-37-43-31(29)9-7-11-33(43)45(50-37)52-41-13-3-5-23-48-41)15-21-39(35)54-40-22-16-28(26-36(40)47)30-18-20-38-44-32(30)10-8-12-34(44)46(51-38)53-42-14-4-6-24-49-42/h3-26H,1-2H3,(H,48,50,52)(H,49,51,53)
InChIKeyJPNWYBPNNMMEDP-UHFFFAOYSA-N
MW696.81 g/mol
LogP11.56
Rot. Bonds4

About (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine

(Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine (PubChem CID 139341190) has the molecular formula C47H32N6O and a molecular weight of 696.81 g/mol. Its IUPAC name is (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine.

Molecular Properties

Compound Name(Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine
PubChem CID139341190
Molecular FormulaC47H32N6O
Molecular Weight696.81 g/mol
Exact Mass696.26
IUPAC Name(Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine
SMILESCC1(C)c2cc(-c3ccc4c5c(cccc35)/C(=N/c3ccccn3)N4)ccc2Oc2ccc(-c3ccc4c5c(cccc35)/C(=N/c3ccccn3)N4)cc21
InChIInChI=1S/C47H32N6O/c1-47(2)35-25-27(29-17-19-37-43-31(29)9-7-11-33(43)45(50-37)52-41-13-3-5-23-48-41)15-21-39(35)54-40-22-16-28(26-36(40)47)30-18-20-38-44-32(30)10-8-12-34(44)46(51-38)53-42-14-4-6-24-49-42/h3-26H,1-2H3,(H,48,50,52)(H,49,51,53)
InChIKeyJPNWYBPNNMMEDP-UHFFFAOYSA-N
XLogP11.56
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 511.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine?
The IUPAC name of (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine (CID 139341190) is (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine.
What is the SMILES notation for (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine?
The canonical SMILES for (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine is CC1(C)c2cc(-c3ccc4c5c(cccc35)/C(=N/c3ccccn3)N4)ccc2Oc2ccc(-c3ccc4c5c(cccc35)/C(=N/c3ccccn3)N4)cc21.
What is the InChIKey of (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine?
The InChIKey is JPNWYBPNNMMEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N6O/c1-47(2)35-25-27(29-17-19-37-43-31(29)9-7-11-33(43)45(50-37)52-41-13-3-5-23-48-41)15-21-39(35)54-40-22-16-28(26-36(40)47)30-18-20-38-44-32(30)10-8-12-34(44)46(51-38)53-42-14-4-6-24-49-42/h3-26H,1-2H3,(H,48,50,52)(H,49,51,53).
What are the key properties of (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine?
(Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine has a molecular weight of 696.81 g/mol, XLogP of 11.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine is sourced from PubChem (CID 139341190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).