21,21-dimethyl-16-[10-(2-naphthalen-2-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

C53H36 — CID 140724697

IUPAC21,21-dimethyl-16-[10-(2-naphthalen-2-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)c2cccc(-c3c4ccccc4c(-c4ccccc4-c4ccc5ccccc5c4)c4ccccc34)c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C53H36/c1-53(2)47-29-15-28-46(50(47)51-40-22-9-6-19-37(40)38-20-7-14-27-45(38)52(51)53)49-43-25-12-10-23-41(43)48(42-24-11-13-26-44(42)49)39-21-8-5-18-36(39)35-31-30-33-16-3-4-17-34(33)32-35/h3-32H,1-2H3
InChIKeyDPGHDMVMUJERDM-UHFFFAOYSA-N
MW672.87 g/mol
LogP14.76
Rot. Bonds3

About 21,21-dimethyl-16-[10-(2-naphthalen-2-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-16-[10-(2-naphthalen-2-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 140724697) has the molecular formula C53H36 and a molecular weight of 672.87 g/mol. Its IUPAC name is 21,21-dimethyl-16-[10-(2-naphthalen-2-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-16-[10-(2-naphthalen-2-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 CID140724697
Molecular FormulaC53H36
Molecular Weight672.87 g/mol
Exact Mass672.28
IUPAC Name21,21-dimethyl-16-[10-(2-naphthalen-2-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)c2cccc(-c3c4ccccc4c(-c4ccccc4-c4ccc5ccccc5c4)c4ccccc34)c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C53H36/c1-53(2)47-29-15-28-46(50(47)51-40-22-9-6-19-37(40)38-20-7-14-27-45(38)52(51)53)49-43-25-12-10-23-41(43)48(42-24-11-13-26-44(42)49)39-21-8-5-18-36(39)35-31-30-33-16-3-4-17-34(33)32-35/h3-32H,1-2H3
InChIKeyDPGHDMVMUJERDM-UHFFFAOYSA-N
XLogP14.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 514.76
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-16-[10-(2-naphthalen-2-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-16-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-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 140724749
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
9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-yl-10-(2-naphthalen-2-ylphenyl)anthracene
CID 59194727
9-(9,9-dimethylfluoren-4-yl)-10-(2-naphthalen-2-ylphenyl)-2-phenylanthracene
CID 59196370
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-22-(10-naphthalen-2-ylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25,25-dimethyl-22-(10-phenanthren-9-ylanthracen-9-yl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25,25-dimethyl-22-[10-(2-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25,25-dimethyl-22-[10-(3-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25,25-dimethyl-22-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 159897949
7,7-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 140724375
21,21-dimethyl-16-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-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 140724742
10,10-dimethyl-6-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856944
7,7-dimethyl-8-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]fluorene
CID 140724269
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
16,16-dimethyl-5,12-dinaphthalen-2-ylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene
CID 171742798

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-16-[10-(2-naphthalen-2-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-16-[10-(2-naphthalen-2-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 140724697) is 21,21-dimethyl-16-[10-(2-naphthalen-2-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-16-[10-(2-naphthalen-2-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-16-[10-(2-naphthalen-2-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)c2cccc(-c3c4ccccc4c(-c4ccccc4-c4ccc5ccccc5c4)c4ccccc34)c2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 21,21-dimethyl-16-[10-(2-naphthalen-2-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 DPGHDMVMUJERDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36/c1-53(2)47-29-15-28-46(50(47)51-40-22-9-6-19-37(40)38-20-7-14-27-45(38)52(51)53)49-43-25-12-10-23-41(43)48(42-24-11-13-26-44(42)49)39-21-8-5-18-36(39)35-31-30-33-16-3-4-17-34(33)32-35/h3-32H,1-2H3.
What are the key properties of 21,21-dimethyl-16-[10-(2-naphthalen-2-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-16-[10-(2-naphthalen-2-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 672.87 g/mol, XLogP of 14.76, 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-[10-(2-naphthalen-2-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 140724697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).