22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene

C58H42N2O2S — CID 132532682

About 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene

22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene (PubChem CID 132532682) has the molecular formula C58H42N2O2S and a molecular weight of 831.05 g/mol. Its IUPAC name is 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene.

Molecular Properties

• Compound Name: 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene
• PubChem CID: 132532682
• Molecular Formula: C58H42N2O2S
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.30
• IUPAC Name: 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene
• SMILES: COc1c(OC)c2ccc3cc2c2cc(ccc12)c(-c1ccccc1)c1nc(c(-c2ccc(C)cc2)c2ccc(s2)c(-c2ccc(C)cc2)c2nc(c3-c3ccccc3)C=C2)C=C1
• InChI: InChI=1S/C58H42N2O2S/c1-35-15-19-39(20-16-35)55-49-29-27-47(59-49)53(37-11-7-5-8-12-37)41-23-25-43-45(33-41)46-34-42(24-26-44(46)58(62-4)57(43)61-3)54(38-13-9-6-10-14-38)48-28-30-50(60-48)56(52-32-31-51(55)63-52)40-21-17-36(2)18-22-40/h5-34H,1-4H3/b53-41-,53-47-,54-42-,54-48+,55-49-,55-51-,56-50+,56-52-
• InChIKey: UYCCUXCYIIIOIX-VWGGJLALSA-N
• XLogP: 15.67
• TPSA: 44.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene?

The IUPAC name of 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene (CID 132532682) is 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene.

What is the SMILES notation for 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene?

The canonical SMILES for 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene is COc1c(OC)c2ccc3cc2c2cc(ccc12)c(-c1ccccc1)c1nc(c(-c2ccc(C)cc2)c2ccc(s2)c(-c2ccc(C)cc2)c2nc(c3-c3ccccc3)C=C2)C=C1.

What is the InChIKey of 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene?

The InChIKey is UYCCUXCYIIIOIX-VWGGJLALSA-N. The full InChI is InChI=1S/C58H42N2O2S/c1-35-15-19-39(20-16-35)55-49-29-27-47(59-49)53(37-11-7-5-8-12-37)41-23-25-43-45(33-41)46-34-42(24-26-44(46)58(62-4)57(43)61-3)54(38-13-9-6-10-14-38)48-28-30-50(60-48)56(52-32-31-51(55)63-52)40-21-17-36(2)18-22-40/h5-34H,1-4H3/b53-41-,53-47-,54-42-,54-48+,55-49-,55-51-,56-50+,56-52-.

What are the key properties of 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene?

22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene has a molecular weight of 831.05 g/mol, XLogP of 15.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22,23-dimethoxy-7,12-bis(4-methylphenyl)-2,17-diphenyl-32-thia-31,33-diazaheptacyclo[16.8.4.13,6.18,11.113,16.021,29.024,28]tritriaconta-1(27),2,4,6(33),7,9,11,13(31),14,16,18(30),19,21(29),22,24(28),25-hexadecaene is sourced from PubChem (CID 132532682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).