10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C67H44 — CID 58175515

About 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 58175515) has the molecular formula C67H44 and a molecular weight of 849.09 g/mol. Its IUPAC name is 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 58175515
• Molecular Formula: C67H44
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.34
• IUPAC Name: 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
• InChI: InChI=1S/C67H44/c1-67(2)61-25-10-9-20-50(61)57-39-59-60(40-62(57)67)65(47-32-28-44(29-33-47)42-16-7-4-8-17-42)58-38-48(34-35-56(58)64(59)46-30-26-43(27-31-46)41-14-5-3-6-15-41)49-36-37-55-53-22-12-19-45-18-11-21-52(63(45)53)54-24-13-23-51(49)66(54)55/h3-40H,1-2H3
• InChIKey: PTZFQNRZWIRYGU-UHFFFAOYSA-N
• XLogP: 18.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.09
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 58175515) is 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4c(-c4ccc(-c5ccccc5)cc4)c3cc21.

What is the InChIKey of 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is PTZFQNRZWIRYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44/c1-67(2)61-25-10-9-20-50(61)57-39-59-60(40-62(57)67)65(47-32-28-44(29-33-47)42-16-7-4-8-17-42)58-38-48(34-35-56(58)64(59)46-30-26-43(27-31-46)41-14-5-3-6-15-41)49-36-37-55-53-22-12-19-45-18-11-21-52(63(45)53)54-24-13-23-51(49)66(54)55/h3-40H,1-2H3.

What are the key properties of 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 849.09 g/mol, XLogP of 18.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-17-perylen-3-yl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 58175515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).