21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C57H38 — CID 140724547

About 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 140724547) has the molecular formula C57H38 and a molecular weight of 722.93 g/mol. Its IUPAC name is 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 140724547
• Molecular Formula: C57H38
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.30
• IUPAC Name: 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• SMILES: CC1(C)c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccc6c(ccc7ccccc76)c5)c5ccccc45)c3)c2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C57H38/c1-57(2)51-28-14-27-42(54(51)55-45-21-7-5-19-43(45)44-20-6-12-26-50(44)56(55)57)36-16-13-17-38(33-36)52-46-22-8-10-24-48(46)53(49-25-11-9-23-47(49)52)39-31-32-41-37(34-39)30-29-35-15-3-4-18-40(35)41/h3-34H,1-2H3
• InChIKey: NFRRKMMJHPELEW-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	15.91
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 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 140724547) is 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is CC1(C)c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccc6c(ccc7ccccc76)c5)c5ccccc45)c3)c2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is NFRRKMMJHPELEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38/c1-57(2)51-28-14-27-42(54(51)55-45-21-7-5-19-43(45)44-20-6-12-26-50(44)56(55)57)36-16-13-17-38(33-36)52-46-22-8-10-24-48(46)53(49-25-11-9-23-47(49)52)39-31-32-41-37(34-39)30-29-35-15-3-4-18-40(35)41/h3-34H,1-2H3.

What are the key properties of 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 722.93 g/mol, XLogP of 15.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 140724547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).