CID 167554444

C102H129B2Br3N5O9Si3 — CID 167554444

IUPAC—
SMILESC1CCOC1.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1N.CC(C)(C)[Si](OCc1cccc(Br)c1N)(c1ccccc1)c1ccccc1.CC(C)c1cccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1N.Nc1c(Br)cccc1C(=O)O.Nc1c(Br)cccc1CO.[B]
InChIInChI=1S/C26H33NOSi.C26H31NOSi.C23H26BrNOSi.C9H17BO2.C7H6BrNO2.C7H8BrNO.C4H8O.B/c2*1-20(2)24-18-12-13-21(25(24)27)19-28-29(26(3,4)5,22-14-8-6-9-15-22)23-16-10-7-11-17-23;1-23(2,3)27(19-12-6-4-7-13-19,20-14-8-5-9-15-20)26-17-18-11-10-16-21(24)22(18)25;1-7(2)10-11-8(3,4)9(5,6)12-10;8-5-3-1-2-4(6(5)9)7(10)11;8-6-3-1-2-5(4-10)7(6)9;1-2-4-5-3-1;/h6-18,20H,19,27H2,1-5H3;6-18H,1,19,27H2,2-5H3;4-16H,17,25H2,1-3H3;1H2,2-6H3;1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H2;
InChIKeyXSLHXVFTCQRSEQ-UHFFFAOYSA-N
MW1914.77 g/mol
LogP21.82
Rot. Bonds20

About CID 167554444

CID 167554444 (PubChem CID 167554444) has the molecular formula C102H129B2Br3N5O9Si3 and a molecular weight of 1914.77 g/mol.

Molecular Properties

Compound NameCID 167554444
PubChem CID167554444
Molecular FormulaC102H129B2Br3N5O9Si3
Molecular Weight1914.77 g/mol
Exact Mass1910.68
IUPAC Name—
SMILESC1CCOC1.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1N.CC(C)(C)[Si](OCc1cccc(Br)c1N)(c1ccccc1)c1ccccc1.CC(C)c1cccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1N.Nc1c(Br)cccc1C(=O)O.Nc1c(Br)cccc1CO.[B]
InChIInChI=1S/C26H33NOSi.C26H31NOSi.C23H26BrNOSi.C9H17BO2.C7H6BrNO2.C7H8BrNO.C4H8O.B/c2*1-20(2)24-18-12-13-21(25(24)27)19-28-29(26(3,4)5,22-14-8-6-9-15-22)23-16-10-7-11-17-23;1-23(2,3)27(19-12-6-4-7-13-19,20-14-8-5-9-15-20)26-17-18-11-10-16-21(24)22(18)25;1-7(2)10-11-8(3,4)9(5,6)12-10;8-5-3-1-2-4(6(5)9)7(10)11;8-6-3-1-2-5(4-10)7(6)9;1-2-4-5-3-1;/h6-18,20H,19,27H2,1-5H3;6-18H,1,19,27H2,2-5H3;4-16H,17,25H2,1-3H3;1H2,2-6H3;1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H2;
InChIKeyXSLHXVFTCQRSEQ-UHFFFAOYSA-N
XLogP21.82
TPSA243.01 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001914.77
LogP ≤ 521.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167554444?
The IUPAC name of CID 167554444 (CID 167554444) is not available.
What is the SMILES notation for CID 167554444?
The canonical SMILES for CID 167554444 is C1CCOC1.C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1N.CC(C)(C)[Si](OCc1cccc(Br)c1N)(c1ccccc1)c1ccccc1.CC(C)c1cccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1N.Nc1c(Br)cccc1C(=O)O.Nc1c(Br)cccc1CO.[B].
What is the InChIKey of CID 167554444?
The InChIKey is XSLHXVFTCQRSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NOSi.C26H31NOSi.C23H26BrNOSi.C9H17BO2.C7H6BrNO2.C7H8BrNO.C4H8O.B/c2*1-20(2)24-18-12-13-21(25(24)27)19-28-29(26(3,4)5,22-14-8-6-9-15-22)23-16-10-7-11-17-23;1-23(2,3)27(19-12-6-4-7-13-19,20-14-8-5-9-15-20)26-17-18-11-10-16-21(24)22(18)25;1-7(2)10-11-8(3,4)9(5,6)12-10;8-5-3-1-2-4(6(5)9)7(10)11;8-6-3-1-2-5(4-10)7(6)9;1-2-4-5-3-1;/h6-18,20H,19,27H2,1-5H3;6-18H,1,19,27H2,2-5H3;4-16H,17,25H2,1-3H3;1H2,2-6H3;1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H2;.
What are the key properties of CID 167554444?
CID 167554444 has a molecular weight of 1914.77 g/mol, XLogP of 21.82, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167554444 is sourced from PubChem (CID 167554444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).