CID 166145441

C47H64N9O6SSi — CID 166145441

IUPAC—

SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[Si](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(N(C)C3CC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2

InChIInChI=1S/C47H64N9O6SSi/c1-10-55-38-18-15-30-21-34(38)35(42(55)33-13-11-19-48-40(33)29(4)61-9)22-47(5,6)27-62-44(58)36-14-12-20-56(50-36)46(60)64(26-39-49-37(30)25-63-39)51-43(57)41(28(2)3)53(8)45(59)54-23-32(24-54)52(7)31-16-17-31/h11,13,15,18-19,21,25,28-29,31-32,36,41,50H,10,12,14,16-17,20,22-24,26-27H2,1-9H3,(H,51,57)/t29-,36-,41-/m0/s1

InChIKeyCWJPZQDHJSFWAI-QSBVSNJJSA-N

MW911.24 g/mol

LogP6.39

Rot. Bonds10

About CID 166145441

CID 166145441 (PubChem CID 166145441) has the molecular formula C47H64N9O6SSi and a molecular weight of 911.24 g/mol.

Molecular Properties

Compound Name	CID 166145441
PubChem CID	166145441
Molecular Formula	C47H64N9O6SSi
Molecular Weight	911.24 g/mol
Exact Mass	910.45
IUPAC Name	—
SMILES	CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[Si](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(N(C)C3CC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChI	InChI=1S/C47H64N9O6SSi/c1-10-55-38-18-15-30-21-34(38)35(42(55)33-13-11-19-48-40(33)29(4)61-9)22-47(5,6)27-62-44(58)36-14-12-20-56(50-36)46(60)64(26-39-49-37(30)25-63-39)51-43(57)41(28(2)3)53(8)45(59)54-23-32(24-54)52(7)31-16-17-31/h11,13,15,18-19,21,25,28-29,31-32,36,41,50H,10,12,14,16-17,20,22-24,26-27H2,1-9H3,(H,51,57)/t29-,36-,41-/m0/s1
InChIKey	CWJPZQDHJSFWAI-QSBVSNJJSA-N
XLogP	6.39
TPSA	154.47 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.24
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 166145441?

The IUPAC name of CID 166145441 (CID 166145441) is not available.

What is the SMILES notation for CID 166145441?

The canonical SMILES for CID 166145441 is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[Si](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(N(C)C3CC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 166145441?

The InChIKey is CWJPZQDHJSFWAI-QSBVSNJJSA-N. The full InChI is InChI=1S/C47H64N9O6SSi/c1-10-55-38-18-15-30-21-34(38)35(42(55)33-13-11-19-48-40(33)29(4)61-9)22-47(5,6)27-62-44(58)36-14-12-20-56(50-36)46(60)64(26-39-49-37(30)25-63-39)51-43(57)41(28(2)3)53(8)45(59)54-23-32(24-54)52(7)31-16-17-31/h11,13,15,18-19,21,25,28-29,31-32,36,41,50H,10,12,14,16-17,20,22-24,26-27H2,1-9H3,(H,51,57)/t29-,36-,41-/m0/s1.

What are the key properties of CID 166145441?

CID 166145441 has a molecular weight of 911.24 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166145441 is sourced from PubChem (CID 166145441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).