CID 176778310

C53H66F2N6O4Si — CID 176778310

IUPAC—

SMILESCC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CC8(CC8)CN6CC6(CC6)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C

InChIInChI=1S/C53H66F2N6O4Si/c1-30(2)66(31(3)4,32(5)6)23-18-36-38(54)16-14-34-12-11-13-37(40(34)36)43-42(55)44-41-46(58-48(57-44)63-29-53-25-51(19-20-51)27-59(53)28-52(26-53)21-22-52)60-24-35-15-17-39(45(60)33(7)64-47(41)56-43)61(35)49(62)65-50(8,9)10/h11-14,16,30-33,35,39,45H,15,17,19-22,24-29H2,1-10H3/t33-,35+,39-,45+/m0/s1

InChIKeyVKJXTDWJMLKNCM-ACDQXSTESA-N

MW917.23 g/mol

LogP11.22

Rot. Bonds7

About CID 176778310

CID 176778310 (PubChem CID 176778310) has the molecular formula C53H66F2N6O4Si and a molecular weight of 917.23 g/mol.

Molecular Properties

Compound Name	CID 176778310
PubChem CID	176778310
Molecular Formula	C53H66F2N6O4Si
Molecular Weight	917.23 g/mol
Exact Mass	916.49
IUPAC Name	—
SMILES	CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CC8(CC8)CN6CC6(CC6)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C
InChI	InChI=1S/C53H66F2N6O4Si/c1-30(2)66(31(3)4,32(5)6)23-18-36-38(54)16-14-34-12-11-13-37(40(34)36)43-42(55)44-41-46(58-48(57-44)63-29-53-25-51(19-20-51)27-59(53)28-52(26-53)21-22-52)60-24-35-15-17-39(45(60)33(7)64-47(41)56-43)61(35)49(62)65-50(8,9)10/h11-14,16,30-33,35,39,45H,15,17,19-22,24-29H2,1-10H3/t33-,35+,39-,45+/m0/s1
InChIKey	VKJXTDWJMLKNCM-ACDQXSTESA-N
XLogP	11.22
TPSA	93.15 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.23
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 176778310?

The IUPAC name of CID 176778310 (CID 176778310) is not available.

What is the SMILES notation for CID 176778310?

The canonical SMILES for CID 176778310 is CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CC8(CC8)CN6CC6(CC6)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3[C@H](C)O4)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C.

What is the InChIKey of CID 176778310?

The InChIKey is VKJXTDWJMLKNCM-ACDQXSTESA-N. The full InChI is InChI=1S/C53H66F2N6O4Si/c1-30(2)66(31(3)4,32(5)6)23-18-36-38(54)16-14-34-12-11-13-37(40(34)36)43-42(55)44-41-46(58-48(57-44)63-29-53-25-51(19-20-51)27-59(53)28-52(26-53)21-22-52)60-24-35-15-17-39(45(60)33(7)64-47(41)56-43)61(35)49(62)65-50(8,9)10/h11-14,16,30-33,35,39,45H,15,17,19-22,24-29H2,1-10H3/t33-,35+,39-,45+/m0/s1.

What are the key properties of CID 176778310?

CID 176778310 has a molecular weight of 917.23 g/mol, XLogP of 11.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176778310 is sourced from PubChem (CID 176778310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).