1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene

C44H53GeNO3 — CID 140849139

IUPAC1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene
SMILESCCCC[Ge]12c3c4cc(C(C)(C)C)cc3Oc3c(C(C)(C)C)cc5c(c31)N(c1ccc(C(C)(C)C)cc1O5)c1ccc(C(C)(C)C)c(c12)O4
InChIInChI=1S/C44H53GeNO3/c1-14-15-20-45-35-30-19-17-27(43(8,9)10)39(35)48-32-22-26(42(5,6)7)23-33(36(32)45)49-40-28(44(11,12)13)24-34-38(37(40)45)46(30)29-18-16-25(41(2,3)4)21-31(29)47-34/h16-19,21-24H,14-15,20H2,1-13H3
InChIKeyDXNVTPRVQBDEOV-UHFFFAOYSA-N
MW716.52 g/mol
LogP11.25
Rot. Bonds3

About 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene

1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene (PubChem CID 140849139) has the molecular formula C44H53GeNO3 and a molecular weight of 716.52 g/mol. Its IUPAC name is 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene.

Molecular Properties

Compound Name1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene
PubChem CID140849139
Molecular FormulaC44H53GeNO3
Molecular Weight716.52 g/mol
Exact Mass717.32
IUPAC Name1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene
SMILESCCCC[Ge]12c3c4cc(C(C)(C)C)cc3Oc3c(C(C)(C)C)cc5c(c31)N(c1ccc(C(C)(C)C)cc1O5)c1ccc(C(C)(C)C)c(c12)O4
InChIInChI=1S/C44H53GeNO3/c1-14-15-20-45-35-30-19-17-27(43(8,9)10)39(35)48-32-22-26(42(5,6)7)23-33(36(32)45)49-40-28(44(11,12)13)24-34-38(37(40)45)46(30)29-18-16-25(41(2,3)4)21-31(29)47-34/h16-19,21-24H,14-15,20H2,1-13H3
InChIKeyDXNVTPRVQBDEOV-UHFFFAOYSA-N
XLogP11.25
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.52
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene?
The IUPAC name of 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene (CID 140849139) is 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene.
What is the SMILES notation for 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene?
The canonical SMILES for 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene is CCCC[Ge]12c3c4cc(C(C)(C)C)cc3Oc3c(C(C)(C)C)cc5c(c31)N(c1ccc(C(C)(C)C)cc1O5)c1ccc(C(C)(C)C)c(c12)O4.
What is the InChIKey of 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene?
The InChIKey is DXNVTPRVQBDEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53GeNO3/c1-14-15-20-45-35-30-19-17-27(43(8,9)10)39(35)48-32-22-26(42(5,6)7)23-33(36(32)45)49-40-28(44(11,12)13)24-34-38(37(40)45)46(30)29-18-16-25(41(2,3)4)21-31(29)47-34/h16-19,21-24H,14-15,20H2,1-13H3.
What are the key properties of 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene?
1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene has a molecular weight of 716.52 g/mol, XLogP of 11.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8,14,19,24-tetratert-butyl-11,16,22-trioxa-4-aza-1-germaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene is sourced from PubChem (CID 140849139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).