N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine

C₅₅H₃₇N — CID 123504509

About N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine

N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine (PubChem CID 123504509) has the molecular formula C₅₅H₃₇N and a molecular weight of 711.91 g/mol. Its IUPAC name is N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine.

Molecular Properties

• Compound Name: N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine
• PubChem CID: 123504509
• Molecular Formula: C₅₅H₃₇N
• Molecular Weight: 711.91 g/mol
• Exact Mass: 711.29
• IUPAC Name: N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine
• SMILES: C1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)C1(c3ccccc3-2)c2cccc3c4ccccc4c4cccc1c4c23
• InChI: InChI=1S/C55H37N/c1-3-13-36(14-4-1)38-25-29-40(30-26-38)56(41-31-27-39(28-32-41)37-15-5-2-6-16-37)42-33-34-46-45-19-9-10-22-49(45)55(52(46)35-42)50-23-11-20-47-43-17-7-8-18-44(43)48-21-12-24-51(55)54(48)53(47)50/h1-27,29-35,39H,28H2
• InChIKey: KWTAVKHBSCMNNI-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.91
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine?

The IUPAC name of N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine (CID 123504509) is N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine.

What is the SMILES notation for N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine?

The canonical SMILES for N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine is C1=CC(c2ccccc2)CC=C1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)C1(c3ccccc3-2)c2cccc3c4ccccc4c4cccc1c4c23.

What is the InChIKey of N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine?

The InChIKey is KWTAVKHBSCMNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N/c1-3-13-36(14-4-1)38-25-29-40(30-26-38)56(41-31-27-39(28-32-41)37-15-5-2-6-16-37)42-33-34-46-45-19-9-10-22-49(45)55(52(46)35-42)50-23-11-20-47-43-17-7-8-18-44(43)48-21-12-24-51(55)54(48)53(47)50/h1-27,29-35,39H,28H2.

What are the key properties of N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine?

N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine has a molecular weight of 711.91 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine is sourced from PubChem (CID 123504509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123504509 — identifiers, structure, computed properties (public domain)

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