5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

C52H46O4 — CID 168851871

About 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (PubChem CID 168851871) has the molecular formula C52H46O4 and a molecular weight of 734.94 g/mol. Its IUPAC name is 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• PubChem CID: 168851871
• Molecular Formula: C52H46O4
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.34
• IUPAC Name: 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• SMILES: CCC1(CC)c2ccccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OC(c2ccc(OC)cc2)(c2ccc3c(c2)C(C)(C)c2cc4ccccc4cc2-3)C=C1
• InChI: InChI=1S/C52H46O4/c1-8-51(9-2)42-17-13-12-16-37(42)47-40-29-45(54-6)46(55-7)30-41(40)49-38(48(47)51)24-25-52(56-49,33-18-21-35(53-5)22-19-33)34-20-23-36-39-26-31-14-10-11-15-32(31)27-43(39)50(3,4)44(36)28-34/h10-30H,8-9H2,1-7H3
• InChIKey: BSVRZXVNXIDEAP-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The IUPAC name of 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (CID 168851871) is 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

What is the SMILES notation for 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The canonical SMILES for 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is CCC1(CC)c2ccccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OC(c2ccc(OC)cc2)(c2ccc3c(c2)C(C)(C)c2cc4ccccc4cc2-3)C=C1.

What is the InChIKey of 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The InChIKey is BSVRZXVNXIDEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46O4/c1-8-51(9-2)42-17-13-12-16-37(42)47-40-29-45(54-6)46(55-7)30-41(40)49-38(48(47)51)24-25-52(56-49,33-18-21-35(53-5)22-19-33)34-20-23-36-39-26-31-14-10-11-15-32(31)27-43(39)50(3,4)44(36)28-34/h10-30H,8-9H2,1-7H3.

What are the key properties of 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene has a molecular weight of 734.94 g/mol, XLogP of 12.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 168851871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).