(4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene

C40H44Cl2GeN2O2 — CID 59380717

IUPAC(4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene
SMILESCC(C)(C)c1cc(-c2ccccc2)cc2c1O[Ge](Cl)(Cl)Oc1c(cc(-c3ccccc3)cc1C(C)(C)C)/C=N/[C@@H]1CCCC[C@H]1/N=C/2
InChIInChI=1S/C40H44Cl2GeN2O2/c1-39(2,3)33-23-29(27-15-9-7-10-16-27)21-31-25-44-35-19-13-14-20-36(35)45-26-32-22-30(28-17-11-8-12-18-28)24-34(40(4,5)6)38(32)47-43(41,42)46-37(31)33/h7-12,15-18,21-26,35-36H,13-14,19-20H2,1-6H3/b44-25+,45-26+/t35-,36-/m1/s1
InChIKeyFFOMTRSOLLTYOZ-QRLZJCSLSA-N
MW728.32 g/mol
LogP11.15
Rot. Bonds2

About (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene

(4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene (PubChem CID 59380717) has the molecular formula C40H44Cl2GeN2O2 and a molecular weight of 728.32 g/mol. Its IUPAC name is (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene.

Molecular Properties

Compound Name(4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene
PubChem CID59380717
Molecular FormulaC40H44Cl2GeN2O2
Molecular Weight728.32 g/mol
Exact Mass728.20
IUPAC Name(4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene
SMILESCC(C)(C)c1cc(-c2ccccc2)cc2c1O[Ge](Cl)(Cl)Oc1c(cc(-c3ccccc3)cc1C(C)(C)C)/C=N/[C@@H]1CCCC[C@H]1/N=C/2
InChIInChI=1S/C40H44Cl2GeN2O2/c1-39(2,3)33-23-29(27-15-9-7-10-16-27)21-31-25-44-35-19-13-14-20-36(35)45-26-32-22-30(28-17-11-8-12-18-28)24-34(40(4,5)6)38(32)47-43(41,42)46-37(31)33/h7-12,15-18,21-26,35-36H,13-14,19-20H2,1-6H3/b44-25+,45-26+/t35-,36-/m1/s1
InChIKeyFFOMTRSOLLTYOZ-QRLZJCSLSA-N
XLogP11.15
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.32
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene?
The IUPAC name of (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene (CID 59380717) is (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene.
What is the SMILES notation for (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene?
The canonical SMILES for (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene is CC(C)(C)c1cc(-c2ccccc2)cc2c1O[Ge](Cl)(Cl)Oc1c(cc(-c3ccccc3)cc1C(C)(C)C)/C=N/[C@@H]1CCCC[C@H]1/N=C/2.
What is the InChIKey of (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene?
The InChIKey is FFOMTRSOLLTYOZ-QRLZJCSLSA-N. The full InChI is InChI=1S/C40H44Cl2GeN2O2/c1-39(2,3)33-23-29(27-15-9-7-10-16-27)21-31-25-44-35-19-13-14-20-36(35)45-26-32-22-30(28-17-11-8-12-18-28)24-34(40(4,5)6)38(32)47-43(41,42)46-37(31)33/h7-12,15-18,21-26,35-36H,13-14,19-20H2,1-6H3/b44-25+,45-26+/t35-,36-/m1/s1.
What are the key properties of (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene?
(4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene has a molecular weight of 728.32 g/mol, XLogP of 11.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R)-16,22-ditert-butyl-19,19-dichloro-14,24-diphenyl-18,20-dioxa-3,10-diaza-19-germatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene is sourced from PubChem (CID 59380717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).