7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine

C81H62N2O2 — CID 145276713

About 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine

7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine (PubChem CID 145276713) has the molecular formula C81H62N2O2 and a molecular weight of 1095.40 g/mol. Its IUPAC name is 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine
• PubChem CID: 145276713
• Molecular Formula: C81H62N2O2
• Molecular Weight: 1095.40 g/mol
• Exact Mass: 1094.48
• IUPAC Name: 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine
• SMILES: CC(C)(C)C1=CC=C(N(c2ccc3c(c2)C2(c4ccccc4-c4cc5c6ccccc6c6ccccc6c5cc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4cccc5c4oc4ccccc45)ccc2-3)c2cccc3c2oc2ccccc23)CC1
• InChI: InChI=1S/C81H62N2O2/c1-79(2,3)49-33-37-51(38-34-49)82(73-29-17-26-64-62-24-12-15-31-75(62)84-77(64)73)53-41-43-60-61-44-42-54(83(52-39-35-50(36-40-52)80(4,5)6)74-30-18-27-65-63-25-13-16-32-76(63)85-78(65)74)46-71(61)81(70(60)45-53)69-28-14-11-23-59(69)68-47-66-57-21-9-7-19-55(57)56-20-8-10-22-58(56)67(66)48-72(68)81/h7-35,37-39,41-48H,36,40H2,1-6H3
• InChIKey: QSSIEOOBFJAPII-UHFFFAOYSA-N
• XLogP: 22.84
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.40
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine?

The IUPAC name of 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine (CID 145276713) is 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine.

What is the SMILES notation for 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine?

The canonical SMILES for 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine is CC(C)(C)C1=CC=C(N(c2ccc3c(c2)C2(c4ccccc4-c4cc5c6ccccc6c6ccccc6c5cc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4cccc5c4oc4ccccc45)ccc2-3)c2cccc3c2oc2ccccc23)CC1.

What is the InChIKey of 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine?

The InChIKey is QSSIEOOBFJAPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H62N2O2/c1-79(2,3)49-33-37-51(38-34-49)82(73-29-17-26-64-62-24-12-15-31-75(62)84-77(64)73)53-41-43-60-61-44-42-54(83(52-39-35-50(36-40-52)80(4,5)6)74-30-18-27-65-63-25-13-16-32-76(63)85-78(65)74)46-71(61)81(70(60)45-53)69-28-14-11-23-59(69)68-47-66-57-21-9-7-19-55(57)56-20-8-10-22-58(56)67(66)48-72(68)81/h7-35,37-39,41-48H,36,40H2,1-6H3.

What are the key properties of 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine?

7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine has a molecular weight of 1095.40 g/mol, XLogP of 22.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,7-N-di(dibenzofuran-4-yl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine is sourced from PubChem (CID 145276713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).