9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine

C60H40N2OS — CID 167122980

About 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine

9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine (PubChem CID 167122980) has the molecular formula C60H40N2OS and a molecular weight of 837.06 g/mol. Its IUPAC name is 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine
• PubChem CID: 167122980
• Molecular Formula: C60H40N2OS
• Molecular Weight: 837.06 g/mol
• Exact Mass: 836.29
• IUPAC Name: 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine
• SMILES: C=C/C(=C\C=C/C)N(c1ccc2c3ccccc3n(-c3ccc4c(c3)sc3ccccc34)c2c1)c1ccc2c3c(cccc13)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2
• InChI: InChI=1S/C60H40N2OS/c1-3-5-17-38(4-2)61(39-30-32-43-42-19-7-12-26-52(42)62(54(43)36-39)40-31-33-45-44-20-8-15-29-57(44)64-58(45)37-40)53-35-34-46-41-18-6-9-22-48(41)60(51-25-16-21-47(53)59(46)51)49-23-10-13-27-55(49)63-56-28-14-11-24-50(56)60/h3-37H,2H2,1H3/b5-3-,38-17+
• InChIKey: JIDGYQPDGHJSHE-WZATTWFKSA-N
• XLogP: 16.56
• TPSA: 17.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.06
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine?

The IUPAC name of 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine (CID 167122980) is 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine.

What is the SMILES notation for 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine?

The canonical SMILES for 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine is C=C/C(=C\C=C/C)N(c1ccc2c3ccccc3n(-c3ccc4c(c3)sc3ccccc34)c2c1)c1ccc2c3c(cccc13)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.

What is the InChIKey of 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine?

The InChIKey is JIDGYQPDGHJSHE-WZATTWFKSA-N. The full InChI is InChI=1S/C60H40N2OS/c1-3-5-17-38(4-2)61(39-30-32-43-42-19-7-12-26-52(42)62(54(43)36-39)40-31-33-45-44-20-8-15-29-57(44)64-58(45)37-40)53-35-34-46-41-18-6-9-22-48(41)60(51-25-16-21-47(53)59(46)51)49-23-10-13-27-55(49)63-56-28-14-11-24-50(56)60/h3-37H,2H2,1H3/b5-3-,38-17+.

What are the key properties of 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine?

9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine has a molecular weight of 837.06 g/mol, XLogP of 16.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-3-yl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine is sourced from PubChem (CID 167122980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).