21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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 140724611

IUPAC21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCC1(C)c2c(-c3c4ccccc4c(-c4ccccc4-c4cc5ccccc5c5ccccc45)c4ccccc34)cccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C57H38/c1-57(2)55-49(32-17-33-50(55)54-43-26-11-7-21-38(43)39-22-9-16-31-48(39)56(54)57)53-46-29-14-12-27-44(46)52(45-28-13-15-30-47(45)53)42-25-10-8-24-41(42)51-34-35-18-3-4-19-36(35)37-20-5-6-23-40(37)51/h3-34H,1-2H3
InChIKeyPNDAZQWHWLMZCD-UHFFFAOYSA-N
MW722.93 g/mol
LogP15.91
Rot. Bonds3

About 21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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 140724611) has the molecular formula C57H38 and a molecular weight of 722.93 g/mol. Its IUPAC name is 21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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 Name21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID140724611
Molecular FormulaC57H38
Molecular Weight722.93 g/mol
Exact Mass722.30
IUPAC Name21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCC1(C)c2c(-c3c4ccccc4c(-c4ccccc4-c4cc5ccccc5c5ccccc45)c4ccccc34)cccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C57H38/c1-57(2)55-49(32-17-33-50(55)54-43-26-11-7-21-38(43)39-22-9-16-31-48(39)56(54)57)53-46-29-14-12-27-44(46)52(45-28-13-15-30-47(45)53)42-25-10-8-24-41(42)51-34-35-18-3-4-19-36(35)37-20-5-6-23-40(37)51/h3-34H,1-2H3
InChIKeyPNDAZQWHWLMZCD-UHFFFAOYSA-N
XLogP15.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

21,21-dimethyl-19-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724877
11,11-dimethyl-10-[4-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]benzo[a]fluorene
CID 144802961
25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 59742066
19-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724618
25,25-dimethyl-20-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725341
11,11-dimethyl-1-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724884
25,25-dimethyl-20-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725746
21,21-dimethyl-16-[4-(10-phenanthren-9-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 140724892
25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725303
25,25-ditert-butyl-17-(10-phenanthren-9-ylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725323
butane;21,21-dimethyl-19-[10-[4-methyl-3-(2-methylphenyl)phenyl]anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 144802938
21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 145333784

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 140724611) is 21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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)c2c(-c3c4ccccc4c(-c4ccccc4-c4cc5ccccc5c5ccccc45)c4ccccc34)cccc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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 PNDAZQWHWLMZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38/c1-57(2)55-49(32-17-33-50(55)54-43-26-11-7-21-38(43)39-22-9-16-31-48(39)56(54)57)53-46-29-14-12-27-44(46)52(45-28-13-15-30-47(45)53)42-25-10-8-24-41(42)51-34-35-18-3-4-19-36(35)37-20-5-6-23-40(37)51/h3-34H,1-2H3.
What are the key properties of 21,21-dimethyl-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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-19-[10-(2-phenanthren-9-ylphenyl)anthracen-9-yl]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 140724611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).