(2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde

C41H28N2O2S — CID 148764054

About (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde

(2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde (PubChem CID 148764054) has the molecular formula C41H28N2O2S and a molecular weight of 612.75 g/mol. Its IUPAC name is (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde.

Molecular Properties

• Compound Name: (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde
• PubChem CID: 148764054
• Molecular Formula: C41H28N2O2S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.19
• IUPAC Name: (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde
• SMILES: O=C/C=c1\c2n(c3ccc(N(c4ccc5c(c4)oc4ccccc45)C4C=Cc5sc6ccccc6c5C4)cc13)C1CC=CC=C1C=2
• InChI: InChI=1S/C41H28N2O2S/c44-20-19-29-33-22-26(14-17-36(33)43-35-10-4-1-7-25(35)21-37(29)43)42(27-15-18-41-34(23-27)32-9-3-6-12-40(32)46-41)28-13-16-31-30-8-2-5-11-38(30)45-39(31)24-28/h1-9,11-22,24,27,35H,10,23H2/b29-19-
• InChIKey: OHCVFCVFULKJCM-CEUNXORHSA-N
• XLogP: 8.73
• TPSA: 38.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde?

The IUPAC name of (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde (CID 148764054) is (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde.

What is the SMILES notation for (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde?

The canonical SMILES for (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde is O=C/C=c1\c2n(c3ccc(N(c4ccc5c(c4)oc4ccccc45)C4C=Cc5sc6ccccc6c5C4)cc13)C1CC=CC=C1C=2.

What is the InChIKey of (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde?

The InChIKey is OHCVFCVFULKJCM-CEUNXORHSA-N. The full InChI is InChI=1S/C41H28N2O2S/c44-20-19-29-33-22-26(14-17-36(33)43-35-10-4-1-7-25(35)21-37(29)43)42(27-15-18-41-34(23-27)32-9-3-6-12-40(32)46-41)28-13-16-31-30-8-2-5-11-38(30)45-39(31)24-28/h1-9,11-22,24,27,35H,10,23H2/b29-19-.

What are the key properties of (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde?

(2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde has a molecular weight of 612.75 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[dibenzofuran-3-yl(1,2-dihydrodibenzothiophen-2-yl)amino]-5a,6-dihydroindolo[1,2-a]indol-11-ylidene]acetaldehyde is sourced from PubChem (CID 148764054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).