5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine

C82H88N2 — CID 177419978

About 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine

5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine (PubChem CID 177419978) has the molecular formula C82H88N2 and a molecular weight of 1101.62 g/mol. Its IUPAC name is 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine.

Molecular Properties

• Compound Name: 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine
• PubChem CID: 177419978
• Molecular Formula: C82H88N2
• Molecular Weight: 1101.62 g/mol
• Exact Mass: 1100.69
• IUPAC Name: 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine
• SMILES: CC(C)(C)c1ccc(-c2c(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc3c3cc4c(-c5ccc(C(C)(C)C)cc5)c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5ccccc5c4cc23)cc1
• InChI: InChI=1S/C82H88N2/c1-77(2,3)55-31-27-53(28-32-55)73-71-51-70-66-24-20-22-26-68(66)76(84(63-47-39-59(40-48-63)81(13,14)15)64-49-41-60(42-50-64)82(16,17)18)74(54-29-33-56(34-30-54)78(4,5)6)72(70)52-69(71)65-23-19-21-25-67(65)75(73)83(61-43-35-57(36-44-61)79(7,8)9)62-45-37-58(38-46-62)80(10,11)12/h19-52H,1-18H3
• InChIKey: QMRTYHDQCAITTN-UHFFFAOYSA-N
• XLogP: 24.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.62
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine?

The IUPAC name of 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine (CID 177419978) is 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine.

What is the SMILES notation for 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine?

The canonical SMILES for 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine is CC(C)(C)c1ccc(-c2c(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc3c3cc4c(-c5ccc(C(C)(C)C)cc5)c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5ccccc5c4cc23)cc1.

What is the InChIKey of 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine?

The InChIKey is QMRTYHDQCAITTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H88N2/c1-77(2,3)55-31-27-53(28-32-55)73-71-51-70-66-24-20-22-26-68(66)76(84(63-47-39-59(40-48-63)81(13,14)15)64-49-41-60(42-50-64)82(16,17)18)74(54-29-33-56(34-30-54)78(4,5)6)72(70)52-69(71)65-23-19-21-25-67(65)75(73)83(61-43-35-57(36-44-61)79(7,8)9)62-45-37-58(38-46-62)80(10,11)12/h19-52H,1-18H3.

What are the key properties of 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine?

5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine has a molecular weight of 1101.62 g/mol, XLogP of 24.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,12-N,12-N,6,13-hexakis(4-tert-butylphenyl)naphtho[1,2-b]phenanthrene-5,12-diamine is sourced from PubChem (CID 177419978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).