(11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane

C46H62Br2O4Si2 — CID 121199260

IUPAC(11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane
SMILESCCCOc1c2cc(Br)cc1Cc1cc([Si](C)(C)C)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc([Si](C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C46H62Br2O4Si2/c1-11-15-49-43-31-19-35-27-41(53(5,6)7)29-37(45(35)51-17-13-3)21-33-25-40(48)26-34(44(33)50-16-12-2)22-38-30-42(54(8,9)10)28-36(46(38)52-18-14-4)20-32(43)24-39(47)23-31/h23-30H,11-22H2,1-10H3
InChIKeyGYARFBYNXJLBAE-UHFFFAOYSA-N
MW894.98 g/mol
LogP12.13
Rot. Bonds14

About (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane

(11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane (PubChem CID 121199260) has the molecular formula C46H62Br2O4Si2 and a molecular weight of 894.98 g/mol. Its IUPAC name is (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane.

Molecular Properties

Compound Name(11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane
PubChem CID121199260
Molecular FormulaC46H62Br2O4Si2
Molecular Weight894.98 g/mol
Exact Mass892.26
IUPAC Name(11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane
SMILESCCCOc1c2cc(Br)cc1Cc1cc([Si](C)(C)C)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc([Si](C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C46H62Br2O4Si2/c1-11-15-49-43-31-19-35-27-41(53(5,6)7)29-37(45(35)51-17-13-3)21-33-25-40(48)26-34(44(33)50-16-12-2)22-38-30-42(54(8,9)10)28-36(46(38)52-18-14-4)20-32(43)24-39(47)23-31/h23-30H,11-22H2,1-10H3
InChIKeyGYARFBYNXJLBAE-UHFFFAOYSA-N
XLogP12.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.98
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane?
The IUPAC name of (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane (CID 121199260) is (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane.
What is the SMILES notation for (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane?
The canonical SMILES for (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane is CCCOc1c2cc(Br)cc1Cc1cc([Si](C)(C)C)cc(c1OCCC)Cc1cc(Br)cc(c1OCCC)Cc1cc([Si](C)(C)C)cc(c1OCCC)C2.
What is the InChIKey of (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane?
The InChIKey is GYARFBYNXJLBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62Br2O4Si2/c1-11-15-49-43-31-19-35-27-41(53(5,6)7)29-37(45(35)51-17-13-3)21-33-25-40(48)26-34(44(33)50-16-12-2)22-38-30-42(54(8,9)10)28-36(46(38)52-18-14-4)20-32(43)24-39(47)23-31/h23-30H,11-22H2,1-10H3.
What are the key properties of (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane?
(11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane has a molecular weight of 894.98 g/mol, XLogP of 12.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane is sourced from PubChem (CID 121199260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).