4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran

C47H32O — CID 118360081

About 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran

4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran (PubChem CID 118360081) has the molecular formula C47H32O and a molecular weight of 612.77 g/mol. Its IUPAC name is 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran
• PubChem CID: 118360081
• Molecular Formula: C47H32O
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.25
• IUPAC Name: 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran
• SMILES: CC1(C)c2ccccc2-c2cc3ccc4ccc(-c5ccc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)cc5)cc4c3cc21
• InChI: InChI=1S/C47H32O/c1-47(2)43-15-5-3-11-37(43)42-27-35-24-22-31-21-23-33(26-40(31)41(35)28-44(42)47)30-19-17-29(18-20-30)32-9-7-10-34(25-32)36-13-8-14-39-38-12-4-6-16-45(38)48-46(36)39/h3-28H,1-2H3
• InChIKey: BEBZTJFAMHWORU-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran?

The IUPAC name of 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran (CID 118360081) is 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran.

What is the SMILES notation for 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran?

The canonical SMILES for 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran is CC1(C)c2ccccc2-c2cc3ccc4ccc(-c5ccc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)cc5)cc4c3cc21.

What is the InChIKey of 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran?

The InChIKey is BEBZTJFAMHWORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32O/c1-47(2)43-15-5-3-11-37(43)42-27-35-24-22-31-21-23-33(26-40(31)41(35)28-44(42)47)30-19-17-29(18-20-30)32-9-7-10-34(25-32)36-13-8-14-39-38-12-4-6-16-45(38)48-46(36)39/h3-28H,1-2H3.

What are the key properties of 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran?

4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran has a molecular weight of 612.77 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran is sourced from PubChem (CID 118360081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).