24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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

C54H44O — CID 139477686

IUPAC24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1c3c(c4oc5ccccc5c4c1-2)-c1ccc(-c2c4ccccc4c(-c4ccccc4)c4ccccc24)cc1C3(C)C
InChIInChI=1S/C54H44O/c1-52(2,3)33-26-28-38-42(30-33)54(6,7)49-46(38)47-40-23-15-16-24-43(40)55-51(47)48-39-27-25-32(29-41(39)53(4,5)50(48)49)45-36-21-13-11-19-34(36)44(31-17-9-8-10-18-31)35-20-12-14-22-37(35)45/h8-30H,1-7H3
InChIKeyMLECOKWTCLDNKF-UHFFFAOYSA-N
MW708.95 g/mol
LogP15.14
Rot. Bonds2

About 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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

24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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 (PubChem CID 139477686) has the molecular formula C54H44O and a molecular weight of 708.95 g/mol. Its IUPAC name is 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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.

Molecular Properties

Compound Name24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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
PubChem CID139477686
Molecular FormulaC54H44O
Molecular Weight708.95 g/mol
Exact Mass708.34
IUPAC Name24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1c3c(c4oc5ccccc5c4c1-2)-c1ccc(-c2c4ccccc4c(-c4ccccc4)c4ccccc24)cc1C3(C)C
InChIInChI=1S/C54H44O/c1-52(2,3)33-26-28-38-42(30-33)54(6,7)49-46(38)47-40-23-15-16-24-43(40)55-51(47)48-39-27-25-32(29-41(39)53(4,5)50(48)49)45-36-21-13-11-19-34(36)44(31-17-9-8-10-18-31)35-20-12-14-22-37(35)45/h8-30H,1-7H3
InChIKeyMLECOKWTCLDNKF-UHFFFAOYSA-N
XLogP15.14
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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 with MolForge

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Related Compounds

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
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
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
N-(4-tert-butylphenyl)-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 146432361
1-phenyl-2-[4-[10-[18,18,21,21-tetramethyl-15-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-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-dodecaen-24-yl]anthracen-9-yl]phenyl]benzimidazole
CID 139477691
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
11,11-dimethyl-12-phenyl-6-(10-phenylanthracen-9-yl)fluoreno[3,2-b][1]benzofuran
CID 129254631
N-(4-tert-butylphenyl)-N-(11-dibenzofuran-1-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-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 164801672
2-ethyl-1-[4-[10-[15-[10-[4-(2-ethylbenzimidazol-1-yl)phenyl]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(27),23,25-dodecaen-24-yl]anthracen-9-yl]phenyl]benzimidazole
CID 139477690
15-N,24-N-bis(4-tert-butylphenyl)-15-N,24-N-bis(2,4-dimethylphenyl)-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(27),23,25-dodecaene-15,24-diamine
CID 153339815
N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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-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-amine
CID 164801466
3,3,24,24-tetramethyl-6,21-bis[4-(10-phenylanthracen-9-yl)phenyl]hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59181616

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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?
The IUPAC name of 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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 139477686) is 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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.
What is the SMILES notation for 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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?
The canonical SMILES for 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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 is CC(C)(C)c1ccc2c(c1)C(C)(C)c1c3c(c4oc5ccccc5c4c1-2)-c1ccc(-c2c4ccccc4c(-c4ccccc4)c4ccccc24)cc1C3(C)C.
What is the InChIKey of 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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?
The InChIKey is MLECOKWTCLDNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44O/c1-52(2,3)33-26-28-38-42(30-33)54(6,7)49-46(38)47-40-23-15-16-24-43(40)55-51(47)48-39-27-25-32(29-41(39)53(4,5)50(48)49)45-36-21-13-11-19-34(36)44(31-17-9-8-10-18-31)35-20-12-14-22-37(35)45/h8-30H,1-7H3.
What are the key properties of 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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?
24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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 has a molecular weight of 708.95 g/mol, XLogP of 15.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 24-tert-butyl-18,18,21,21-tetramethyl-15-(10-phenylanthracen-9-yl)-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 is sourced from PubChem (CID 139477686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).