2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene

C52H38N2 — CID 145353167

About 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene

2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene (PubChem CID 145353167) has the molecular formula C52H38N2 and a molecular weight of 690.89 g/mol. Its IUPAC name is 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene.

Molecular Properties

• Compound Name: 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene
• PubChem CID: 145353167
• Molecular Formula: C52H38N2
• Molecular Weight: 690.89 g/mol
• Exact Mass: 690.30
• IUPAC Name: 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene
• SMILES: Cc1ccccc1.Nc1ccccc1Nc1ccc(-c2cc3c(c4ccccc24)-c2ccc4ccccc4c2C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C45H30N2.C7H8/c46-41-19-9-10-20-42(41)47-30-24-21-29(22-25-30)37-27-40-43(35-16-4-3-13-32(35)37)36-26-23-28-11-1-2-12-31(28)44(36)45(40)38-17-7-5-14-33(38)34-15-6-8-18-39(34)45;1-7-5-3-2-4-6-7/h1-27,47H,46H2;2-6H,1H3
• InChIKey: YJTITONZAPOSML-UHFFFAOYSA-N
• XLogP: 13.32
• 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	690.89
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene?

The IUPAC name of 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene (CID 145353167) is 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene.

What is the SMILES notation for 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene?

The canonical SMILES for 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene is Cc1ccccc1.Nc1ccccc1Nc1ccc(-c2cc3c(c4ccccc24)-c2ccc4ccccc4c2C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene?

The InChIKey is YJTITONZAPOSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2.C7H8/c46-41-19-9-10-20-42(41)47-30-24-21-29(22-25-30)37-27-40-43(35-16-4-3-13-32(35)37)36-26-23-28-11-1-2-12-31(28)44(36)45(40)38-17-7-5-14-33(38)34-15-6-8-18-39(34)45;1-7-5-3-2-4-6-7/h1-27,47H,46H2;2-6H,1H3.

What are the key properties of 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene?

2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene has a molecular weight of 690.89 g/mol, XLogP of 13.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene is sourced from PubChem (CID 145353167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).