10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine

C46H38N2 — CID 145353137

About 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine

10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine (PubChem CID 145353137) has the molecular formula C46H38N2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine.

Molecular Properties

• Compound Name: 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine
• PubChem CID: 145353137
• Molecular Formula: C46H38N2
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.30
• IUPAC Name: 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine
• SMILES: C=C/C(N)=C(/N)C=C.C=Cc1c(-c2ccc(C)cc2)cc2c(c1C=C)-c1c(ccc3ccccc13)C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C40H28.C6H10N2/c1-4-28-29(5-2)38-37(24-33(28)27-20-18-25(3)19-21-27)40(36-23-22-26-12-6-7-13-30(26)39(36)38)34-16-10-8-14-31(34)32-15-9-11-17-35(32)40;1-3-5(7)6(8)4-2/h4-24H,1-2H2,3H3;3-4H,1-2,7-8H2/b;6-5-
• InChIKey: CXUYTNDBUFAZHV-JXGYXAOLSA-N
• XLogP: 10.93
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine?

The IUPAC name of 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine (CID 145353137) is 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine.

What is the SMILES notation for 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine?

The canonical SMILES for 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine is C=C/C(N)=C(/N)C=C.C=Cc1c(-c2ccc(C)cc2)cc2c(c1C=C)-c1c(ccc3ccccc13)C21c2ccccc2-c2ccccc21.

What is the InChIKey of 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine?

The InChIKey is CXUYTNDBUFAZHV-JXGYXAOLSA-N. The full InChI is InChI=1S/C40H28.C6H10N2/c1-4-28-29(5-2)38-37(24-33(28)27-20-18-25(3)19-21-27)40(36-23-22-26-12-6-7-13-30(26)39(36)38)34-16-10-8-14-31(34)32-15-9-11-17-35(32)40;1-3-5(7)6(8)4-2/h4-24H,1-2H2,3H3;3-4H,1-2,7-8H2/b;6-5-.

What are the key properties of 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine?

10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine has a molecular weight of 618.82 g/mol, XLogP of 10.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine is sourced from PubChem (CID 145353137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).