21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C53H32N2S — CID 154600125

About 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 154600125) has the molecular formula C53H32N2S and a molecular weight of 728.92 g/mol. Its IUPAC name is 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

• Compound Name: 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• PubChem CID: 154600125
• Molecular Formula: C53H32N2S
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.23
• IUPAC Name: 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5cccc(-c6nccc7c6sc6cc8c9ccccc9c9ccccc9c8cc67)c5)ccc43)c2)cc1
• InChI: InChI=1S/C53H32N2S/c1-2-12-33(13-3-1)35-15-11-17-38(29-35)55-49-23-9-8-22-43(49)47-30-36(24-25-50(47)55)34-14-10-16-37(28-34)52-53-44(26-27-54-52)48-31-45-41-20-6-4-18-39(41)40-19-5-7-21-42(40)46(45)32-51(48)56-53/h1-32H
• InChIKey: IAHXHSFSLXBPMV-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The IUPAC name of 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 154600125) is 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

What is the SMILES notation for 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The canonical SMILES for 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is c1ccc(-c2cccc(-n3c4ccccc4c4cc(-c5cccc(-c6nccc7c6sc6cc8c9ccccc9c9ccccc9c8cc67)c5)ccc43)c2)cc1.

What is the InChIKey of 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The InChIKey is IAHXHSFSLXBPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2S/c1-2-12-33(13-3-1)35-15-11-17-38(29-35)55-49-23-9-8-22-43(49)47-30-36(24-25-50(47)55)34-14-10-16-37(28-34)52-53-44(26-27-54-52)48-31-45-41-20-6-4-18-39(41)40-19-5-7-21-42(40)46(45)32-51(48)56-53/h1-32H.

What are the key properties of 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 728.92 g/mol, XLogP of 15.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 154600125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).