18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

C46H32O — CID 139476744

IUPAC18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2C1(C)C
InChIInChI=1S/C46H32O/c1-45(2)34-14-7-5-12-31(34)41-43(45)42-39(40-33-13-6-8-15-36(33)47-44(40)41)32-23-20-28(24-35(32)46(42,3)4)29-21-18-27-17-16-25-10-9-11-26-19-22-30(29)38(27)37(25)26/h5-24H,1-4H3
InChIKeyXIJGMTSOCVIDLV-UHFFFAOYSA-N
MW600.76 g/mol
LogP12.76
Rot. Bonds1

About 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (PubChem CID 139476744) has the molecular formula C46H32O and a molecular weight of 600.76 g/mol. Its IUPAC name is 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Name18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
PubChem CID139476744
Molecular FormulaC46H32O
Molecular Weight600.76 g/mol
Exact Mass600.25
IUPAC Name18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2C1(C)C
InChIInChI=1S/C46H32O/c1-45(2)34-14-7-5-12-31(34)41-43(45)42-39(40-33-13-6-8-15-36(33)47-44(40)41)32-23-20-28(24-35(32)46(42,3)4)29-21-18-27-17-16-25-10-9-11-26-19-22-30(29)38(27)37(25)26/h5-24H,1-4H3
InChIKeyXIJGMTSOCVIDLV-UHFFFAOYSA-N
XLogP12.76
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-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

9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 130213201
6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163669126
15-[10-(4-tert-butylphenyl)anthracen-9-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 139477793
6-(9,9-dimethylfluoren-2-yl)-11-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran
CID 176777836
18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-24-[4-(10-phenylanthracen-9-yl)phenyl]-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene
CID 139477794
19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 163592615
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
6-(9,9-dimethylfluoren-2-yl)-11-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran
CID 176777650
3,3,34,34-tetramethyl-6,31-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21(33),22(30),23,25,27,31-pentadecaene
CID 134557023
18,18-dimethyl-9-oxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 130211729
N-[11-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(4-methylphenyl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 146432592
11,11-dimethyl-6-pyren-1-ylfluoreno[3,2-b][1]benzofuran
CID 169035279

Frequently Asked Questions

What is the IUPAC name of 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
The IUPAC name of 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (CID 139476744) is 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.
What is the SMILES notation for 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
The canonical SMILES for 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is CC1(C)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2C1(C)C.
What is the InChIKey of 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
The InChIKey is XIJGMTSOCVIDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32O/c1-45(2)34-14-7-5-12-31(34)41-43(45)42-39(40-33-13-6-8-15-36(33)47-44(40)41)32-23-20-28(24-35(32)46(42,3)4)29-21-18-27-17-16-25-10-9-11-26-19-22-30(29)38(27)37(25)26/h5-24H,1-4H3.
What are the key properties of 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?
18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene has a molecular weight of 600.76 g/mol, XLogP of 12.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is sourced from PubChem (CID 139476744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).