9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol

C36H27ClO3 — CID 59086784

About 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol

9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol (PubChem CID 59086784) has the molecular formula C36H27ClO3 and a molecular weight of 543.06 g/mol. Its IUPAC name is 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol.

Molecular Properties

• Compound Name: 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol
• PubChem CID: 59086784
• Molecular Formula: C36H27ClO3
• Molecular Weight: 543.06 g/mol
• Exact Mass: 542.16
• IUPAC Name: 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)OCC6)-c2ccccc2C4(O)Cl)cc1
• InChI: InChI=1S/C36H27ClO3/c1-21-7-11-24(12-8-21)35(25-13-9-22(2)10-14-25)17-15-27-33-32(26-5-3-4-6-30(26)36(33,37)38)28-19-23-16-18-39-31(23)20-29(28)34(27)40-35/h3-15,17,19-20,38H,16,18H2,1-2H3
• InChIKey: DKLLLKDGILPPJS-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.06
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol?

The IUPAC name of 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol (CID 59086784) is 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol.

What is the SMILES notation for 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol?

The canonical SMILES for 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol is Cc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)OCC6)-c2ccccc2C4(O)Cl)cc1.

What is the InChIKey of 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol?

The InChIKey is DKLLLKDGILPPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClO3/c1-21-7-11-24(12-8-21)35(25-13-9-22(2)10-14-25)17-15-27-33-32(26-5-3-4-6-30(26)36(33,37)38)28-19-23-16-18-39-31(23)20-29(28)34(27)40-35/h3-15,17,19-20,38H,16,18H2,1-2H3.

What are the key properties of 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol?

9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol has a molecular weight of 543.06 g/mol, XLogP of 8.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-14,14-bis(4-methylphenyl)-15,20-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,23-nonaen-9-ol is sourced from PubChem (CID 59086784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).