15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene

C48H34O2 — CID 171717271

IUPAC15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene
SMILESCC(C)(C)c1ccc2c3ccc4oc5cc6c7ccc(C(C)(C)C)c8cccc(c9ccc%10oc%11cc(c%12cccc1c2%12)c3c4c%11-c5c%10c96)c87
InChIInChI=1S/C48H34O2/c1-47(2,3)33-17-13-25-27-16-20-36-44-42(27)31(24-10-8-12-30(33)40(24)25)21-37-45(44)46-38(50-36)22-32-28-14-18-34(48(4,5)6)29-11-7-9-23(39(28)29)26-15-19-35(49-37)43(46)41(26)32/h7-22H,1-6H3
InChIKeyGAPYNZQOGBDAFF-UHFFFAOYSA-N
MW642.80 g/mol
LogP14.42
Rot. Bonds

About 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene

15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene (PubChem CID 171717271) has the molecular formula C48H34O2 and a molecular weight of 642.80 g/mol. Its IUPAC name is 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene.

Molecular Properties

Compound Name15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene
PubChem CID171717271
Molecular FormulaC48H34O2
Molecular Weight642.80 g/mol
Exact Mass642.26
IUPAC Name15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene
SMILESCC(C)(C)c1ccc2c3ccc4oc5cc6c7ccc(C(C)(C)C)c8cccc(c9ccc%10oc%11cc(c%12cccc1c2%12)c3c4c%11-c5c%10c96)c87
InChIInChI=1S/C48H34O2/c1-47(2,3)33-17-13-25-27-16-20-36-44-42(27)31(24-10-8-12-30(33)40(24)25)21-37-45(44)46-38(50-36)22-32-28-14-18-34(48(4,5)6)29-11-7-9-23(39(28)29)26-15-19-35(49-37)43(46)41(26)32/h7-22H,1-6H3
InChIKeyGAPYNZQOGBDAFF-UHFFFAOYSA-N
XLogP14.42
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene?
The IUPAC name of 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene (CID 171717271) is 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene.
What is the SMILES notation for 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene?
The canonical SMILES for 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene is CC(C)(C)c1ccc2c3ccc4oc5cc6c7ccc(C(C)(C)C)c8cccc(c9ccc%10oc%11cc(c%12cccc1c2%12)c3c4c%11-c5c%10c96)c87.
What is the InChIKey of 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene?
The InChIKey is GAPYNZQOGBDAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34O2/c1-47(2,3)33-17-13-25-27-16-20-36-44-42(27)31(24-10-8-12-30(33)40(24)25)21-37-45(44)46-38(50-36)22-32-28-14-18-34(48(4,5)6)29-11-7-9-23(39(28)29)26-15-19-35(49-37)43(46)41(26)32/h7-22H,1-6H3.
What are the key properties of 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene?
15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene has a molecular weight of 642.80 g/mol, XLogP of 14.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,36-ditert-butyl-7,26-dioxadodecacyclo[29.7.1.12,6.112,16.121,25.03,30.04,27.05,24.08,23.011,22.035,39.020,41]dotetraconta-1(38),2(42),3(30),4(27),5,8(23),9,11(22),12(41),13,15,17,19,21(40),24,28,31(39),32,34,36-icosaene is sourced from PubChem (CID 171717271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).