17-bromo-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

C23H17Br — CID 121421557

IUPAC17-bromo-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
SMILESCC1(C)c2ccc(Br)cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C23H17Br/c1-23(2)20-12-11-14(24)13-19(20)21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(21)23/h3-13H,1-2H3
InChIKeyVPGXXLWRUVKMRS-UHFFFAOYSA-N
MW373.29 g/mol
LogP7.06
Rot. Bonds

About 17-bromo-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

17-bromo-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 (PubChem CID 121421557) has the molecular formula C23H17Br and a molecular weight of 373.29 g/mol. Its IUPAC name is 17-bromo-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.

Molecular Properties

Compound Name17-bromo-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
PubChem CID121421557
Molecular FormulaC23H17Br
Molecular Weight373.29 g/mol
Exact Mass372.05
IUPAC Name17-bromo-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
SMILESCC1(C)c2ccc(Br)cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C23H17Br/c1-23(2)20-12-11-14(24)13-19(20)21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(21)23/h3-13H,1-2H3
InChIKeyVPGXXLWRUVKMRS-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.29
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 17-bromo-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,14,23-tribromo-9,9,18,18,27,27-hexamethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 122216790
21,21-dimethyl-17-[10-(4-phenylphenyl)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 140724573
21,21-dimethyl-17-(10-phenanthren-3-ylanthracen-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 140724763
21,21-dimethyl-17-[10-(4-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(20),16,18-decaene
CID 140724624
17-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-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 159143787
anthracene;chrysene;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;phenanthrene;picene;pyrene;tetracene
CID 160670506
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-[4-(10-phenanthren-3-ylanthracen-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 140724532
21,21-dimethyl-17-[10-(9-phenyl-9H-fluoren-3-yl)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 160532441
2-[4-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421435
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
4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421429

Frequently Asked Questions

What is the IUPAC name of 17-bromo-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?
The IUPAC name of 17-bromo-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 121421557) is 17-bromo-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.
What is the SMILES notation for 17-bromo-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?
The canonical SMILES for 17-bromo-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 is CC1(C)c2ccc(Br)cc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 17-bromo-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?
The InChIKey is VPGXXLWRUVKMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br/c1-23(2)20-12-11-14(24)13-19(20)21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(21)23/h3-13H,1-2H3.
What are the key properties of 17-bromo-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?
17-bromo-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 has a molecular weight of 373.29 g/mol, XLogP of 7.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-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 is sourced from PubChem (CID 121421557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).