9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine

C75H74Br2N2 — CID 140553749

About 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine

9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine (PubChem CID 140553749) has the molecular formula C75H74Br2N2 and a molecular weight of 1163.24 g/mol. Its IUPAC name is 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine.

Molecular Properties

• Compound Name: 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine
• PubChem CID: 140553749
• Molecular Formula: C75H74Br2N2
• Molecular Weight: 1163.24 g/mol
• Exact Mass: 1160.42
• IUPAC Name: 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine
• SMILES: CCCCCCc1ccc(C2(c3ccc(N(c4ccc(C(C)(C)C)cc4)c4c5ccccc5c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5ccccc45)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
• InChI: InChI=1S/C75H74Br2N2/c1-11-12-13-14-19-50-24-26-54(27-25-50)75(68-48-56(76)36-46-62(68)63-47-37-57(77)49-69(63)75)55-34-44-61(45-35-55)79(60-42-32-53(33-43-60)74(8,9)10)71-66-22-17-15-20-64(66)70(65-21-16-18-23-67(65)71)78(58-38-28-51(29-39-58)72(2,3)4)59-40-30-52(31-41-59)73(5,6)7/h15-18,20-49H,11-14,19H2,1-10H3
• InChIKey: CPTABCNOYNUZPJ-UHFFFAOYSA-N
• XLogP: 22.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.24
LogP ≤ 5	22.84
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': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine?

The IUPAC name of 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine (CID 140553749) is 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine.

What is the SMILES notation for 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine?

The canonical SMILES for 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine is CCCCCCc1ccc(C2(c3ccc(N(c4ccc(C(C)(C)C)cc4)c4c5ccccc5c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5ccccc45)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.

What is the InChIKey of 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine?

The InChIKey is CPTABCNOYNUZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H74Br2N2/c1-11-12-13-14-19-50-24-26-54(27-25-50)75(68-48-56(76)36-46-62(68)63-47-37-57(77)49-69(63)75)55-34-44-61(45-35-55)79(60-42-32-53(33-43-60)74(8,9)10)71-66-22-17-15-20-64(66)70(65-21-16-18-23-67(65)71)78(58-38-28-51(29-39-58)72(2,3)4)59-40-30-52(31-41-59)73(5,6)7/h15-18,20-49H,11-14,19H2,1-10H3.

What are the key properties of 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine?

9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine has a molecular weight of 1163.24 g/mol, XLogP of 22.84, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine is sourced from PubChem (CID 140553749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).