CID 145476123

C38H45N4O4PbS — CID 145476123

IUPAC—

SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1CCCC3CN(C[Pb])CC31)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)C3CC3)cc21

InChIInChI=1S/C38H45N4O4S.Pb/c1-40-20-25-9-6-16-41(33(25)21-40)37(44)38-19-31(38)30-18-26(46-2)11-15-28(30)35-34(23-7-4-3-5-8-23)29-14-10-24(17-32(29)42(35)22-38)36(43)39-47(45)27-12-13-27;/h10-11,14-15,17-18,23,25,27,31,33H,1,3-9,12-13,16,19-22H2,2H3,(H,39,43);

InChIKeyWRAIFYCNENUKQZ-UHFFFAOYSA-N

MW861.07 g/mol

LogP5.46

Rot. Bonds7

About CID 145476123

CID 145476123 (PubChem CID 145476123) has the molecular formula C38H45N4O4PbS and a molecular weight of 861.07 g/mol.

Molecular Properties

Compound Name	CID 145476123
PubChem CID	145476123
Molecular Formula	C38H45N4O4PbS
Molecular Weight	861.07 g/mol
Exact Mass	861.29
IUPAC Name	—
SMILES	COc1ccc2c(c1)C1CC1(C(=O)N1CCCC3CN(C[Pb])CC31)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)C3CC3)cc21
InChI	InChI=1S/C38H45N4O4S.Pb/c1-40-20-25-9-6-16-41(33(25)21-40)37(44)38-19-31(38)30-18-26(46-2)11-15-28(30)35-34(23-7-4-3-5-8-23)29-14-10-24(17-32(29)42(35)22-38)36(43)39-47(45)27-12-13-27;/h10-11,14-15,17-18,23,25,27,31,33H,1,3-9,12-13,16,19-22H2,2H3,(H,39,43);
InChIKey	WRAIFYCNENUKQZ-UHFFFAOYSA-N
XLogP	5.46
TPSA	83.88 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.07
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 145476123?

The IUPAC name of CID 145476123 (CID 145476123) is not available.

What is the SMILES notation for CID 145476123?

The canonical SMILES for CID 145476123 is COc1ccc2c(c1)C1CC1(C(=O)N1CCCC3CN(C[Pb])CC31)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)C3CC3)cc21.

What is the InChIKey of CID 145476123?

The InChIKey is WRAIFYCNENUKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N4O4S.Pb/c1-40-20-25-9-6-16-41(33(25)21-40)37(44)38-19-31(38)30-18-26(46-2)11-15-28(30)35-34(23-7-4-3-5-8-23)29-14-10-24(17-32(29)42(35)22-38)36(43)39-47(45)27-12-13-27;/h10-11,14-15,17-18,23,25,27,31,33H,1,3-9,12-13,16,19-22H2,2H3,(H,39,43);.

What are the key properties of CID 145476123?

CID 145476123 has a molecular weight of 861.07 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 145476123 is sourced from PubChem (CID 145476123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).