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

C51H34 — CID 140724763

IUPAC21,21-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
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C51H34/c1-51(2)46-28-27-34(30-45(46)49-38-17-7-5-15-36(38)37-16-6-12-22-43(37)50(49)51)48-41-20-10-8-18-39(41)47(40-19-9-11-21-42(40)48)33-26-25-32-24-23-31-13-3-4-14-35(31)44(32)29-33/h3-30H,1-2H3
InChIKeyQDLSOFUSPDXSOE-UHFFFAOYSA-N
MW646.83 g/mol
LogP14.25
Rot. Bonds2

About 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

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 (PubChem CID 140724763) has the molecular formula C51H34 and a molecular weight of 646.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21,21-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
PubChem CID140724763
Molecular FormulaC51H34
Molecular Weight646.83 g/mol
Exact Mass646.27
IUPAC Name21,21-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
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C51H34/c1-51(2)46-28-27-34(30-45(46)49-38-17-7-5-15-36(38)37-16-6-12-22-43(37)50(49)51)48-41-20-10-8-18-39(41)47(40-19-9-11-21-42(40)48)33-26-25-32-24-23-31-13-3-4-14-35(31)44(32)29-33/h3-30H,1-2H3
InChIKeyQDLSOFUSPDXSOE-UHFFFAOYSA-N
XLogP14.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 514.25
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'}

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Related Compounds

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
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-[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
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
11,11-dimethyl-8-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene;7,7-dimethyl-10-(10-phenanthren-3-ylanthracen-9-yl)benzo[c]fluorene
CID 158385348
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
5-anthracen-9-yl-25,25-dimethylhexacyclo[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 140725431
17-[10-(9,9-dimethylfluoren-2-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(20),16,18-decaene;10-[10-(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)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 158872107
7,7-dimethyl-10-[3-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 140724765
11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
CID 58194555
25,25-dimethyl-5-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]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 140725728
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5ccc6ccccc6c5c4)c4ccccc34)cc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 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?
The InChIKey is QDLSOFUSPDXSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34/c1-51(2)46-28-27-34(30-45(46)49-38-17-7-5-15-36(38)37-16-6-12-22-43(37)50(49)51)48-41-20-10-8-18-39(41)47(40-19-9-11-21-42(40)48)33-26-25-32-24-23-31-13-3-4-14-35(31)44(32)29-33/h3-30H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 646.83 g/mol, XLogP of 14.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140724763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).