9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

C37H28O3 — CID 144582555

IUPAC9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
SMILESCOc1ccc(-c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2cc4cc(C(C)(C)C)ccc4cc23)cc1
InChIInChI=1S/C37H28O3/c1-37(2,3)27-10-7-24-16-30-32-20-35-31(19-36(32)40-34(30)18-26(24)14-27)29-15-23-6-5-22(13-25(23)17-33(29)39-35)21-8-11-28(38-4)12-9-21/h5-20H,1-4H3
InChIKeyUITFCQSXJQXHNU-UHFFFAOYSA-N
MW520.63 g/mol
LogP10.76
Rot. Bonds2

About 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (PubChem CID 144582555) has the molecular formula C37H28O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
PubChem CID144582555
Molecular FormulaC37H28O3
Molecular Weight520.63 g/mol
Exact Mass520.20
IUPAC Name9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
SMILESCOc1ccc(-c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2cc4cc(C(C)(C)C)ccc4cc23)cc1
InChIInChI=1S/C37H28O3/c1-37(2,3)27-10-7-24-16-30-32-20-35-31(19-36(32)40-34(30)18-26(24)14-27)29-15-23-6-5-22(13-25(23)17-33(29)39-35)21-8-11-28(38-4)12-9-21/h5-20H,1-4H3
InChIKeyUITFCQSXJQXHNU-UHFFFAOYSA-N
XLogP10.76
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 118153211
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7-N,7-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
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2-methoxy-6-(4-methoxyphenyl)naphthalene
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7-N,7-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-7,19-diamine
CID 155007853
21-[4-(6-phenanthren-2-ylnaphthalen-2-yl)phenyl]-14-oxaheptacyclo[15.12.0.03,15.04,13.06,11.018,23.024,29]nonacosa-1,3(15),4,6,8,10,12,16,18(23),19,21,24,26,28-tetradecaene
CID 164721197
6,22-bis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-di(dibenzofuran-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene
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2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene
CID 59002256
2,6-ditert-butylanthracene
CID 15740416
iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 144582557
7-N,17-N-bis[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753310

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The IUPAC name of 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (CID 144582555) is 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is COc1ccc(-c2ccc3cc4c(cc3c2)oc2cc3c(cc24)oc2cc4cc(C(C)(C)C)ccc4cc23)cc1.
What is the InChIKey of 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The InChIKey is UITFCQSXJQXHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O3/c1-37(2,3)27-10-7-24-16-30-32-20-35-31(19-36(32)40-34(30)18-26(24)14-27)29-15-23-6-5-22(13-25(23)17-33(29)39-35)21-8-11-28(38-4)12-9-21/h5-20H,1-4H3.
What are the key properties of 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene has a molecular weight of 520.63 g/mol, XLogP of 10.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 144582555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).