18-(9-tert-butyl-10-naphthalen-1-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

C51H40 — CID 123431893

IUPAC18-(9-tert-butyl-10-naphthalen-1-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
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3ccc4c(c3)C(C)(C)c3c-4c4ccccc4c4ccccc34)cc12
InChIInChI=1S/C51H40/c1-50(2,3)48-42-23-13-11-21-39(42)46(37-24-14-16-31-15-6-7-17-34(31)37)40-27-25-32(29-44(40)48)33-26-28-43-45(30-33)51(4,5)49-41-22-12-9-19-36(41)35-18-8-10-20-38(35)47(43)49/h6-30H,1-5H3
InChIKeyUFIMUBXFQQEIPQ-UHFFFAOYSA-N
MW652.88 g/mol
LogP14.39
Rot. Bonds2

About 18-(9-tert-butyl-10-naphthalen-1-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

18-(9-tert-butyl-10-naphthalen-1-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 (PubChem CID 123431893) has the molecular formula C51H40 and a molecular weight of 652.88 g/mol. Its IUPAC name is 18-(9-tert-butyl-10-naphthalen-1-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.

Molecular Properties

Compound Name18-(9-tert-butyl-10-naphthalen-1-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
PubChem CID123431893
Molecular FormulaC51H40
Molecular Weight652.88 g/mol
Exact Mass652.31
IUPAC Name18-(9-tert-butyl-10-naphthalen-1-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
SMILESCC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3ccc4c(c3)C(C)(C)c3c-4c4ccccc4c4ccccc34)cc12
InChIInChI=1S/C51H40/c1-50(2,3)48-42-23-13-11-21-39(42)46(37-24-14-16-31-15-6-7-17-34(31)37)40-27-25-32(29-44(40)48)33-26-28-43-45(30-33)51(4,5)49-41-22-12-9-19-36(41)35-18-8-10-20-38(35)47(43)49/h6-30H,1-5H3
InChIKeyUFIMUBXFQQEIPQ-UHFFFAOYSA-N
XLogP14.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 514.39
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 18-(9-tert-butyl-10-naphthalen-1-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 with MolForge

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Related Compounds

9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
CID 123996984
21,21-dimethyl-18-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-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 158807784
9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylphenyl)anthracene
CID 123351108
1-[4-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)phenyl]pyrene
CID 123992521
8-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)fluoranthene
CID 123404270
9-tert-butyl-2-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-ylanthracene
CID 123878906
9-tert-butyl-10-naphthalen-1-yl-2-(4-phenylnaphthalen-1-yl)anthracene
CID 123978082
9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-9-ylanthracene
CID 123371385
9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
CID 123207711
2-[4-(21,21-dimethyl-18-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]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 118426939
5-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene;3-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-15,15-dimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)perylene;2-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluorene
CID 160999203
9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)-10-(10-phenylanthracen-9-yl)anthracene
CID 123895448

Frequently Asked Questions

What is the IUPAC name of 18-(9-tert-butyl-10-naphthalen-1-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?
The IUPAC name of 18-(9-tert-butyl-10-naphthalen-1-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 123431893) is 18-(9-tert-butyl-10-naphthalen-1-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.
What is the SMILES notation for 18-(9-tert-butyl-10-naphthalen-1-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?
The canonical SMILES for 18-(9-tert-butyl-10-naphthalen-1-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 is CC(C)(C)c1c2ccccc2c(-c2cccc3ccccc23)c2ccc(-c3ccc4c(c3)C(C)(C)c3c-4c4ccccc4c4ccccc34)cc12.
What is the InChIKey of 18-(9-tert-butyl-10-naphthalen-1-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?
The InChIKey is UFIMUBXFQQEIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40/c1-50(2,3)48-42-23-13-11-21-39(42)46(37-24-14-16-31-15-6-7-17-34(31)37)40-27-25-32(29-44(40)48)33-26-28-43-45(30-33)51(4,5)49-41-22-12-9-19-36(41)35-18-8-10-20-38(35)47(43)49/h6-30H,1-5H3.
What are the key properties of 18-(9-tert-butyl-10-naphthalen-1-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?
18-(9-tert-butyl-10-naphthalen-1-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 has a molecular weight of 652.88 g/mol, XLogP of 14.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(9-tert-butyl-10-naphthalen-1-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 is sourced from PubChem (CID 123431893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).