9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene

C49H38B2O2 — CID 170525565

IUPAC9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc2c(C(C)C)cc4c5c(cc6c(C(C)C)cc-3c1c6c25)B1c2ccccc2Oc2cc(C)cc-4c21
InChIInChI=1S/C49H38B2O2/c1-23(2)28-20-31-35-15-27(7)18-43-49(35)51(37-13-12-25(5)16-41(37)53-43)39-22-33-29(24(3)4)19-30-34-14-26(6)17-42-48(34)50(36-10-8-9-11-40(36)52-42)38-21-32(28)47(45(31)39)46(33)44(30)38/h8-24H,1-7H3
InChIKeyZKAXINIHHQHPKI-UHFFFAOYSA-N
MW680.47 g/mol
LogP8.96
Rot. Bonds2

About 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene

9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene (PubChem CID 170525565) has the molecular formula C49H38B2O2 and a molecular weight of 680.47 g/mol. Its IUPAC name is 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene.

Molecular Properties

Compound Name9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
PubChem CID170525565
Molecular FormulaC49H38B2O2
Molecular Weight680.47 g/mol
Exact Mass680.31
IUPAC Name9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc2c(C(C)C)cc4c5c(cc6c(C(C)C)cc-3c1c6c25)B1c2ccccc2Oc2cc(C)cc-4c21
InChIInChI=1S/C49H38B2O2/c1-23(2)28-20-31-35-15-27(7)18-43-49(35)51(37-13-12-25(5)16-41(37)53-43)39-22-33-29(24(3)4)19-30-34-14-26(6)17-42-48(34)50(36-10-8-9-11-40(36)52-42)38-21-32(28)47(45(31)39)46(33)44(30)38/h8-24H,1-7H3
InChIKeyZKAXINIHHQHPKI-UHFFFAOYSA-N
XLogP8.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.47
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?
The IUPAC name of 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene (CID 170525565) is 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene.
What is the SMILES notation for 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?
The canonical SMILES for 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene is Cc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc2c(C(C)C)cc4c5c(cc6c(C(C)C)cc-3c1c6c25)B1c2ccccc2Oc2cc(C)cc-4c21.
What is the InChIKey of 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?
The InChIKey is ZKAXINIHHQHPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38B2O2/c1-23(2)28-20-31-35-15-27(7)18-43-49(35)51(37-13-12-25(5)16-41(37)53-43)39-22-33-29(24(3)4)19-30-34-14-26(6)17-42-48(34)50(36-10-8-9-11-40(36)52-42)38-21-32(28)47(45(31)39)46(33)44(30)38/h8-24H,1-7H3.
What are the key properties of 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?
9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene has a molecular weight of 680.47 g/mol, XLogP of 8.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15,34-trimethyl-20,39-di(propan-2-yl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene is sourced from PubChem (CID 170525565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).