4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine

C48H45NO3 — CID 170343435

About 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine

4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine (PubChem CID 170343435) has the molecular formula C48H45NO3 and a molecular weight of 683.89 g/mol. Its IUPAC name is 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine
• PubChem CID: 170343435
• Molecular Formula: C48H45NO3
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.34
• IUPAC Name: 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine
• SMILES: COc1ccc2c3c(c4c(c2c1)OC(c1ccc(N2CCOCC2)cc1)(c1ccc2c(c1)C(C)(C)C1=C2C=CCC1)C=C4)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C48H45NO3/c1-46(2)40-12-8-6-10-34(40)35-20-16-31(28-42(35)46)48(30-14-17-32(18-15-30)49-24-26-51-27-25-49)23-22-38-44-43(37-11-7-9-13-41(37)47(44,3)4)36-21-19-33(50-5)29-39(36)45(38)52-48/h6-7,9-11,13-23,28-29H,8,12,24-27H2,1-5H3
• InChIKey: URRRJMSWEHXEJC-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine (CID 170343435) is 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine is COc1ccc2c3c(c4c(c2c1)OC(c1ccc(N2CCOCC2)cc1)(c1ccc2c(c1)C(C)(C)C1=C2C=CCC1)C=C4)C(C)(C)c1ccccc1-3.

What is the InChIKey of 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine?

The InChIKey is URRRJMSWEHXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45NO3/c1-46(2)40-12-8-6-10-34(40)35-20-16-31(28-42(35)46)48(30-14-17-32(18-15-30)49-24-26-51-27-25-49)23-22-38-44-43(37-11-7-9-13-41(37)47(44,3)4)36-21-19-33(50-5)29-39(36)45(38)52-48/h6-7,9-11,13-23,28-29H,8,12,24-27H2,1-5H3.

What are the key properties of 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine?

4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine has a molecular weight of 683.89 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-10-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 170343435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).