propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine

C52H40N2 — CID 145353433

About propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine

propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine (PubChem CID 145353433) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine
• PubChem CID: 145353433
• Molecular Formula: C52H40N2
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.32
• IUPAC Name: propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine
• SMILES: CCC.Nc1ccccc1Nc1ccc(-c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C42c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C49H32N2.C3H8/c50-44-19-9-10-20-45(44)51-33-25-21-30(22-26-33)31-23-27-34-32(29-31)24-28-41-46-39-15-3-1-11-35(39)36-12-2-4-16-40(36)48(46)49(47(34)41)42-17-7-5-13-37(42)38-14-6-8-18-43(38)49;1-3-2/h1-29,51H,50H2;3H2,1-2H3
• InChIKey: MOZPTLYNDCSPFD-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine?

The IUPAC name of propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine (CID 145353433) is propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine.

What is the SMILES notation for propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine?

The canonical SMILES for propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine is CCC.Nc1ccccc1Nc1ccc(-c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C42c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine?

The InChIKey is MOZPTLYNDCSPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2.C3H8/c50-44-19-9-10-20-45(44)51-33-25-21-30(22-26-33)31-23-27-34-32(29-31)24-28-41-46-39-15-3-1-11-35(39)36-12-2-4-16-40(36)48(46)49(47(34)41)42-17-7-5-13-37(42)38-14-6-8-18-43(38)49;1-3-2/h1-29,51H,50H2;3H2,1-2H3.

What are the key properties of propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine?

propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine has a molecular weight of 692.91 g/mol, XLogP of 13.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 145353433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).