5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol

C61H49N3S — CID 118489891

About 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol

5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol (PubChem CID 118489891) has the molecular formula C61H49N3S and a molecular weight of 856.15 g/mol. Its IUPAC name is 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol.

Molecular Properties

• Compound Name: 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol
• PubChem CID: 118489891
• Molecular Formula: C61H49N3S
• Molecular Weight: 856.15 g/mol
• Exact Mass: 855.36
• IUPAC Name: 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol
• SMILES: SCCCCCc1ccc(-c2c3ccccc3c(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c3ccccc23)cc1
• InChI: InChI=1S/C61H49N3S/c65-41-19-5-6-20-44-33-35-45(36-34-44)60-52-29-15-17-31-54(52)61(55-32-18-16-30-53(55)60)64-58-39-37-50(62(46-21-7-1-8-22-46)47-23-9-2-10-24-47)42-56(58)57-43-51(38-40-59(57)64)63(48-25-11-3-12-26-48)49-27-13-4-14-28-49/h1-4,7-18,21-40,42-43,65H,5-6,19-20,41H2
• InChIKey: DUVFZTOFKSMOFF-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 11.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.15
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol?

The IUPAC name of 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol (CID 118489891) is 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol.

What is the SMILES notation for 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol?

The canonical SMILES for 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol is SCCCCCc1ccc(-c2c3ccccc3c(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c3ccccc23)cc1.

What is the InChIKey of 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol?

The InChIKey is DUVFZTOFKSMOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49N3S/c65-41-19-5-6-20-44-33-35-45(36-34-44)60-52-29-15-17-31-54(52)61(55-32-18-16-30-53(55)60)64-58-39-37-50(62(46-21-7-1-8-22-46)47-23-9-2-10-24-47)42-56(58)57-43-51(38-40-59(57)64)63(48-25-11-3-12-26-48)49-27-13-4-14-28-49/h1-4,7-18,21-40,42-43,65H,5-6,19-20,41H2.

What are the key properties of 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol?

5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol has a molecular weight of 856.15 g/mol, XLogP of 17.34, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[10-[3,6-bis(N-phenylanilino)carbazol-9-yl]anthracen-9-yl]phenyl]pentane-1-thiol is sourced from PubChem (CID 118489891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).