20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C51H36 — CID 123401942

IUPAC20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCCc1ccc2ccc3c(-c4cccc(-c5ccc6c(c5)C(C)(C)c5cc7c8ccccc8c8ccccc8c7cc5-6)c4)ccc4ccc1c2c43
InChIInChI=1S/C51H36/c1-4-30-16-17-31-20-25-43-36(22-18-32-19-23-37(30)49(31)50(32)43)35-11-9-10-33(26-35)34-21-24-42-46-28-44-40-14-7-5-12-38(40)39-13-6-8-15-41(39)45(44)29-48(46)51(2,3)47(42)27-34/h5-29H,4H2,1-3H3
InChIKeyZMSQRDFZIMTLNC-UHFFFAOYSA-N
MW648.85 g/mol
LogP14.25
Rot. Bonds3

About 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 123401942) has the molecular formula C51H36 and a molecular weight of 648.85 g/mol. Its IUPAC name is 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID123401942
Molecular FormulaC51H36
Molecular Weight648.85 g/mol
Exact Mass648.28
IUPAC Name20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCCc1ccc2ccc3c(-c4cccc(-c5ccc6c(c5)C(C)(C)c5cc7c8ccccc8c8ccccc8c7cc5-6)c4)ccc4ccc1c2c43
InChIInChI=1S/C51H36/c1-4-30-16-17-31-20-25-43-36(22-18-32-19-23-37(30)49(31)50(32)43)35-11-9-10-33(26-35)34-21-24-42-46-28-44-40-14-7-5-12-38(40)39-13-6-8-15-41(39)45(44)29-48(46)51(2,3)47(42)27-34/h5-29H,4H2,1-3H3
InChIKeyZMSQRDFZIMTLNC-UHFFFAOYSA-N
XLogP14.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene 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

1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 123959773
1-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene
CID 123741109
6-[3-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine
CID 90250826
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
1-[3-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-phenylphenyl]phenyl]pyrene
CID 59217234
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018

Frequently Asked Questions

What is the IUPAC name of 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 123401942) is 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is CCc1ccc2ccc3c(-c4cccc(-c5ccc6c(c5)C(C)(C)c5cc7c8ccccc8c8ccccc8c7cc5-6)c4)ccc4ccc1c2c43.
What is the InChIKey of 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is ZMSQRDFZIMTLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36/c1-4-30-16-17-31-20-25-43-36(22-18-32-19-23-37(30)49(31)50(32)43)35-11-9-10-33(26-35)34-21-24-42-46-28-44-40-14-7-5-12-38(40)39-13-6-8-15-41(39)45(44)29-48(46)51(2,3)47(42)27-34/h5-29H,4H2,1-3H3.
What are the key properties of 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?
20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 648.85 g/mol, XLogP of 14.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 123401942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).