21,21-dimethyl-18-[10-(3-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(20),16,18-decaene

C53H36 — CID 160935676

IUPAC21,21-dimethyl-18-[10-(3-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(20),16,18-decaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc34)ccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C53H36/c1-53(2)48-32-38(28-29-47(48)51-41-20-7-5-18-39(41)40-19-6-12-25-46(40)52(51)53)50-44-23-10-8-21-42(44)49(43-22-9-11-24-45(43)50)37-17-13-16-35(31-37)36-27-26-33-14-3-4-15-34(33)30-36/h3-32H,1-2H3
InChIKeyRWRDFVVEGRDXEH-UHFFFAOYSA-N
MW672.87 g/mol
LogP14.76
Rot. Bonds3

About 21,21-dimethyl-18-[10-(3-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(20),16,18-decaene

21,21-dimethyl-18-[10-(3-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(20),16,18-decaene (PubChem CID 160935676) has the molecular formula C53H36 and a molecular weight of 672.87 g/mol. Its IUPAC name is 21,21-dimethyl-18-[10-(3-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(20),16,18-decaene.

Molecular Properties

Compound Name21,21-dimethyl-18-[10-(3-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(20),16,18-decaene
PubChem CID160935676
Molecular FormulaC53H36
Molecular Weight672.87 g/mol
Exact Mass672.28
IUPAC Name21,21-dimethyl-18-[10-(3-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(20),16,18-decaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc34)ccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C53H36/c1-53(2)48-32-38(28-29-47(48)51-41-20-7-5-18-39(41)40-19-6-12-25-46(40)52(51)53)50-44-23-10-8-21-42(44)49(43-22-9-11-24-45(43)50)37-17-13-16-35(31-37)36-27-26-33-14-3-4-15-34(33)30-36/h3-32H,1-2H3
InChIKeyRWRDFVVEGRDXEH-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-18-[10-(3-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(20),16,18-decaene with MolForge

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Related Compounds

3,3,24,24-tetramethyl-6,21-dinaphthalen-2-ylhexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181698
25,25-dimethyl-20-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725846
17-(9,10-dinaphthalen-2-ylanthracen-2-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724653
21,21-dimethyl-17-[3-[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(20),16,18-decaene;21,21-dimethyl-17-[3-[10-(3-phenanthren-9-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(20),16,18-decaene
CID 159352968
9-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene
CID 59725436
2-(9,9-dimethylfluoren-2-yl)-9,10-bis(3-naphthalen-2-ylphenyl)anthracene
CID 143930053
7,7-dimethyl-9-naphthalen-2-yl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 163838484
3,3,24,24-tetramethyl-6-naphthalen-1-yl-21-(4-naphthalen-2-ylphenyl)hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182253
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-naphthalen-2-ylanthracene
CID 20822253
25,25-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
CID 140725347
16,16-dimethyl-20-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 140934967
9-(9,9-dimethylfluoren-2-yl)-10-[10-[7-[9,9-dimethyl-7-(10-naphthalen-2-ylanthracen-9-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]anthracen-9-yl]anthracene
CID 20822351

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-18-[10-(3-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(20),16,18-decaene?
The IUPAC name of 21,21-dimethyl-18-[10-(3-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(20),16,18-decaene (CID 160935676) is 21,21-dimethyl-18-[10-(3-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(20),16,18-decaene.
What is the SMILES notation for 21,21-dimethyl-18-[10-(3-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(20),16,18-decaene?
The canonical SMILES for 21,21-dimethyl-18-[10-(3-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(20),16,18-decaene is CC1(C)c2cc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc34)ccc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 21,21-dimethyl-18-[10-(3-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(20),16,18-decaene?
The InChIKey is RWRDFVVEGRDXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36/c1-53(2)48-32-38(28-29-47(48)51-41-20-7-5-18-39(41)40-19-6-12-25-46(40)52(51)53)50-44-23-10-8-21-42(44)49(43-22-9-11-24-45(43)50)37-17-13-16-35(31-37)36-27-26-33-14-3-4-15-34(33)30-36/h3-32H,1-2H3.
What are the key properties of 21,21-dimethyl-18-[10-(3-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(20),16,18-decaene?
21,21-dimethyl-18-[10-(3-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(20),16,18-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-18-[10-(3-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(20),16,18-decaene is sourced from PubChem (CID 160935676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).