CID 172513063

C55H60ClF4N7O7Si — CID 172513063

IUPAC—

SMILESCCO[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)cc(C)c5C(F)(F)F)c(F)c4n2)OCCN3[C@H](C)c2cccnc2[Si]C(=O)OC(C)(C)C)C1

InChIInChI=1S/C55H60ClF4N7O7Si/c1-9-71-38-27-54(21-11-23-66(54)30-38)31-73-51-63-47-42-48(72-25-24-67(49(42)64-51)33(3)39-12-10-22-61-50(39)75-52(68)74-53(4,5)6)44(56)41(45(47)57)46-43(55(58,59)60)32(2)26-40(62-46)65(28-34-13-17-36(69-7)18-14-34)29-35-15-19-37(70-8)20-16-35/h10,12-20,22,26,33,38H,9,11,21,23-25,27-31H2,1-8H3/t33-,38-,54+/m1/s1

InChIKeyQLICDWXYIXNVEC-RMKVQQHYSA-N

MW1070.66 g/mol

LogP10.68

Rot. Bonds17

About CID 172513063

CID 172513063 (PubChem CID 172513063) has the molecular formula C55H60ClF4N7O7Si and a molecular weight of 1070.66 g/mol.

Molecular Properties

Compound Name	CID 172513063
PubChem CID	172513063
Molecular Formula	C55H60ClF4N7O7Si
Molecular Weight	1070.66 g/mol
Exact Mass	1069.39
IUPAC Name	—
SMILES	CCO[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)cc(C)c5C(F)(F)F)c(F)c4n2)OCCN3[C@H](C)c2cccnc2[Si]C(=O)OC(C)(C)C)C1
InChI	InChI=1S/C55H60ClF4N7O7Si/c1-9-71-38-27-54(21-11-23-66(54)30-38)31-73-51-63-47-42-48(72-25-24-67(49(42)64-51)33(3)39-12-10-22-61-50(39)75-52(68)74-53(4,5)6)44(56)41(45(47)57)46-43(55(58,59)60)32(2)26-40(62-46)65(28-34-13-17-36(69-7)18-14-34)29-35-15-19-37(70-8)20-16-35/h10,12-20,22,26,33,38H,9,11,21,23-25,27-31H2,1-8H3/t33-,38-,54+/m1/s1
InChIKey	QLICDWXYIXNVEC-RMKVQQHYSA-N
XLogP	10.68
TPSA	133.73 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	17
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.66
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 172513063?

The IUPAC name of CID 172513063 (CID 172513063) is not available.

What is the SMILES notation for CID 172513063?

The canonical SMILES for CID 172513063 is CCO[C@H]1CN2CCC[C@@]2(COc2nc3c4c(c(Cl)c(-c5nc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)cc(C)c5C(F)(F)F)c(F)c4n2)OCCN3[C@H](C)c2cccnc2[Si]C(=O)OC(C)(C)C)C1.

What is the InChIKey of CID 172513063?

The InChIKey is QLICDWXYIXNVEC-RMKVQQHYSA-N. The full InChI is InChI=1S/C55H60ClF4N7O7Si/c1-9-71-38-27-54(21-11-23-66(54)30-38)31-73-51-63-47-42-48(72-25-24-67(49(42)64-51)33(3)39-12-10-22-61-50(39)75-52(68)74-53(4,5)6)44(56)41(45(47)57)46-43(55(58,59)60)32(2)26-40(62-46)65(28-34-13-17-36(69-7)18-14-34)29-35-15-19-37(70-8)20-16-35/h10,12-20,22,26,33,38H,9,11,21,23-25,27-31H2,1-8H3/t33-,38-,54+/m1/s1.

What are the key properties of CID 172513063?

CID 172513063 has a molecular weight of 1070.66 g/mol, XLogP of 10.68, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172513063 is sourced from PubChem (CID 172513063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).