2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine

C82H92N2 — CID 154592837

About 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine

2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine (PubChem CID 154592837) has the molecular formula C82H92N2 and a molecular weight of 1105.65 g/mol. Its IUPAC name is 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
• PubChem CID: 154592837
• Molecular Formula: C82H92N2
• Molecular Weight: 1105.65 g/mol
• Exact Mass: 1104.73
• IUPAC Name: 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
• SMILES: CCCCCCCCc1c(CCCCCCCC)c2cc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C3(C)CCC4(C)CC3)ccc2c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C3(C)CCC4(C)CC3)cc12
• InChI: InChI=1S/C82H92N2/c1-7-9-11-13-15-23-35-67-68(36-24-16-14-12-10-8-2)72-58-64(84(62-31-21-18-22-32-62)78-38-28-26-34-66(78)60-40-46-74-76(56-60)82(6)53-49-80(74,4)50-54-82)42-44-70(72)69-43-41-63(57-71(67)69)83(61-29-19-17-20-30-61)77-37-27-25-33-65(77)59-39-45-73-75(55-59)81(5)51-47-79(73,3)48-52-81/h17-22,25-34,37-46,55-58H,7-16,23-24,35-36,47-54H2,1-6H3
• InChIKey: OAFLJFNSQGRRAL-UHFFFAOYSA-N
• XLogP: 24.28
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.65
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?

The IUPAC name of 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine (CID 154592837) is 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine.

What is the SMILES notation for 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?

The canonical SMILES for 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine is CCCCCCCCc1c(CCCCCCCC)c2cc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C3(C)CCC4(C)CC3)ccc2c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c(c3)C3(C)CCC4(C)CC3)cc12.

What is the InChIKey of 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?

The InChIKey is OAFLJFNSQGRRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H92N2/c1-7-9-11-13-15-23-35-67-68(36-24-16-14-12-10-8-2)72-58-64(84(62-31-21-18-22-32-62)78-38-28-26-34-66(78)60-40-46-74-76(56-60)82(6)53-49-80(74,4)50-54-82)42-44-70(72)69-43-41-63(57-71(67)69)83(61-29-19-17-20-30-61)77-37-27-25-33-65(77)59-39-45-73-75(55-59)81(5)51-47-79(73,3)48-52-81/h17-22,25-34,37-46,55-58H,7-16,23-24,35-36,47-54H2,1-6H3.

What are the key properties of 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?

2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine has a molecular weight of 1105.65 g/mol, XLogP of 24.28, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine is sourced from PubChem (CID 154592837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).