CID 158419434

C198H236Cl8N4O4Si4Zr4 — CID 158419434

IUPAC—

SMILESCC(C)(C)OCCCCCC[Si](C)([c-]1c2ccccc2c2ccccc21)[c-]1c2ccccc2c2c1c1ccccc1n2-c1ccccc1.Cc1ccc2c(c1)c1c(c3ccccc3[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc31)n2C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cn1c2ccccc2c2c1c1ccccc1[c-]2[Si](C)(CCCCCCOC(C)(C)C)[c-]1c2cc(C(C)(C)C)ccc2c2ccc(C(C)(C)C)cc21.Cn1c2ccccc2c2c1c1ccccc1[c-]2[Si](C)(CCCCCCOC(C)(C)C)[c-]1c2cc3c(cc2c2cc4c(cc21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C

InChIInChI=1S/C56H71NOSi.C49H61NOSi.C48H59NOSi.C45H45NOSi.8ClH.4Zr/c1-52(2,3)58-30-20-14-15-21-31-59(13,51-37-23-17-16-22-36(37)49-48(51)38-24-18-19-25-47(38)57(49)12)50-41-34-45-43(53(4,5)26-28-55(45,8)9)32-39(41)40-33-44-46(35-42(40)50)56(10,11)29-27-54(44,6)7;1-32-21-26-42-41(29-32)43-44(50(42)11)37-19-15-16-20-38(37)46(43)52(12,28-18-14-13-17-27-51-49(8,9)10)45-39-30-33(47(2,3)4)22-24-35(39)36-25-23-34(31-40(36)45)48(5,6)7;1-46(2,3)32-24-26-34-35-27-25-33(47(4,5)6)31-40(35)44(39(34)30-32)51(11,29-19-13-12-18-28-50-48(7,8)9)45-37-21-15-14-20-36(37)43-42(45)38-22-16-17-23-41(38)49(43)10;1-45(2,3)47-30-18-5-6-19-31-48(4,43-36-25-13-10-22-33(36)34-23-11-14-26-37(34)43)44-38-27-15-12-24-35(38)42-41(44)39-28-16-17-29-40(39)46(42)32-20-8-7-9-21-32;;;;;;;;;;;;/h16-19,22-25,32-35H,14-15,20-21,26-31H2,1-13H3;15-16,19-26,29-31H,13-14,17-18,27-28H2,1-12H3;14-17,20-27,30-31H,12-13,18-19,28-29H2,1-11H3;7-17,20-29H,5-6,18-19,30-31H2,1-4H3;8*1H;;;;/q4*-2;;;;;;;;;4*+4/p-8

InChIKeyHAHRIXGFJPJKSQ-UHFFFAOYSA-F

MW3496.95 g/mol

LogP56.34

Rot. Bonds37

About CID 158419434

CID 158419434 (PubChem CID 158419434) has the molecular formula C198H236Cl8N4O4Si4Zr4 and a molecular weight of 3496.95 g/mol.

Molecular Properties

Compound Name	CID 158419434
PubChem CID	158419434
Molecular Formula	C198H236Cl8N4O4Si4Zr4
Molecular Weight	3496.95 g/mol
Exact Mass	3485.12
IUPAC Name	—
SMILES	CC(C)(C)OCCCCCC[Si](C)([c-]1c2ccccc2c2ccccc21)[c-]1c2ccccc2c2c1c1ccccc1n2-c1ccccc1.Cc1ccc2c(c1)c1c(c3ccccc3[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc31)n2C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cn1c2ccccc2c2c1c1ccccc1[c-]2[Si](C)(CCCCCCOC(C)(C)C)[c-]1c2cc(C(C)(C)C)ccc2c2ccc(C(C)(C)C)cc21.Cn1c2ccccc2c2c1c1ccccc1[c-]2[Si](C)(CCCCCCOC(C)(C)C)[c-]1c2cc3c(cc2c2cc4c(cc21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C
InChI	InChI=1S/C56H71NOSi.C49H61NOSi.C48H59NOSi.C45H45NOSi.8ClH.4Zr/c1-52(2,3)58-30-20-14-15-21-31-59(13,51-37-23-17-16-22-36(37)49-48(51)38-24-18-19-25-47(38)57(49)12)50-41-34-45-43(53(4,5)26-28-55(45,8)9)32-39(41)40-33-44-46(35-42(40)50)56(10,11)29-27-54(44,6)7;1-32-21-26-42-41(29-32)43-44(50(42)11)37-19-15-16-20-38(37)46(43)52(12,28-18-14-13-17-27-51-49(8,9)10)45-39-30-33(47(2,3)4)22-24-35(39)36-25-23-34(31-40(36)45)48(5,6)7;1-46(2,3)32-24-26-34-35-27-25-33(47(4,5)6)31-40(35)44(39(34)30-32)51(11,29-19-13-12-18-28-50-48(7,8)9)45-37-21-15-14-20-36(37)43-42(45)38-22-16-17-23-41(38)49(43)10;1-45(2,3)47-30-18-5-6-19-31-48(4,43-36-25-13-10-22-33(36)34-23-11-14-26-37(34)43)44-38-27-15-12-24-35(38)42-41(44)39-28-16-17-29-40(39)46(42)32-20-8-7-9-21-32;;;;;;;;;;;;/h16-19,22-25,32-35H,14-15,20-21,26-31H2,1-13H3;15-16,19-26,29-31H,13-14,17-18,27-28H2,1-12H3;14-17,20-27,30-31H,12-13,18-19,28-29H2,1-11H3;7-17,20-29H,5-6,18-19,30-31H2,1-4H3;81H;;;;/q4-2;;;;;;;;;4*+4/p-8
InChIKey	HAHRIXGFJPJKSQ-UHFFFAOYSA-F
XLogP	56.34
TPSA	56.64 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	37
Heavy Atoms	222
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3496.95
LogP ≤ 5	56.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158419434?

The IUPAC name of CID 158419434 (CID 158419434) is not available.

What is the SMILES notation for CID 158419434?

The canonical SMILES for CID 158419434 is CC(C)(C)OCCCCCC[Si](C)([c-]1c2ccccc2c2ccccc21)[c-]1c2ccccc2c2c1c1ccccc1n2-c1ccccc1.Cc1ccc2c(c1)c1c(c3ccccc3[c-]1[Si](C)(CCCCCCOC(C)(C)C)[c-]1c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc31)n2C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cn1c2ccccc2c2c1c1ccccc1[c-]2[Si](C)(CCCCCCOC(C)(C)C)[c-]1c2cc(C(C)(C)C)ccc2c2ccc(C(C)(C)C)cc21.Cn1c2ccccc2c2c1c1ccccc1[c-]2[Si](C)(CCCCCCOC(C)(C)C)[c-]1c2cc3c(cc2c2cc4c(cc21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of CID 158419434?

The InChIKey is HAHRIXGFJPJKSQ-UHFFFAOYSA-F. The full InChI is InChI=1S/C56H71NOSi.C49H61NOSi.C48H59NOSi.C45H45NOSi.8ClH.4Zr/c1-52(2,3)58-30-20-14-15-21-31-59(13,51-37-23-17-16-22-36(37)49-48(51)38-24-18-19-25-47(38)57(49)12)50-41-34-45-43(53(4,5)26-28-55(45,8)9)32-39(41)40-33-44-46(35-42(40)50)56(10,11)29-27-54(44,6)7;1-32-21-26-42-41(29-32)43-44(50(42)11)37-19-15-16-20-38(37)46(43)52(12,28-18-14-13-17-27-51-49(8,9)10)45-39-30-33(47(2,3)4)22-24-35(39)36-25-23-34(31-40(36)45)48(5,6)7;1-46(2,3)32-24-26-34-35-27-25-33(47(4,5)6)31-40(35)44(39(34)30-32)51(11,29-19-13-12-18-28-50-48(7,8)9)45-37-21-15-14-20-36(37)43-42(45)38-22-16-17-23-41(38)49(43)10;1-45(2,3)47-30-18-5-6-19-31-48(4,43-36-25-13-10-22-33(36)34-23-11-14-26-37(34)43)44-38-27-15-12-24-35(38)42-41(44)39-28-16-17-29-40(39)46(42)32-20-8-7-9-21-32;;;;;;;;;;;;/h16-19,22-25,32-35H,14-15,20-21,26-31H2,1-13H3;15-16,19-26,29-31H,13-14,17-18,27-28H2,1-12H3;14-17,20-27,30-31H,12-13,18-19,28-29H2,1-11H3;7-17,20-29H,5-6,18-19,30-31H2,1-4H3;8*1H;;;;/q4*-2;;;;;;;;;4*+4/p-8.

What are the key properties of CID 158419434?

CID 158419434 has a molecular weight of 3496.95 g/mol, XLogP of 56.34, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158419434 is sourced from PubChem (CID 158419434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).