CID 160614741

C154H104N8O8S4 — CID 160614741

IUPAC—

SMILESCCc1nc2ccc(-c3ccccc3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)cccc1S3(=O)=O.CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C2(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc42)cccc1S3(=O)=O.CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cccc1S3(=O)=O

InChIInChI=1S/C53H34N2O2S.C40H26N2O2S.C40H28N2O2S.C21H16N2O2S/c1-2-49-54-46-26-14-28-48-51(46)55(49)50-33(18-13-27-47(50)58(48,56)57)32-29-30-37-36-17-5-8-21-40(36)53(45(37)31-32)43-24-11-9-22-41(43)52(42-23-10-12-25-44(42)53)38-19-6-3-15-34(38)35-16-4-7-20-39(35)52;1-2-37-41-34-18-10-20-36-39(34)42(37)38-25(14-9-19-35(38)45(36,43)44)24-21-22-29-28-13-5-8-17-32(28)40(33(29)23-24)30-15-6-3-11-26(30)27-12-4-7-16-31(27)40;1-2-37-41-34-20-12-22-36-39(34)42(37)38-29(18-11-21-35(38)45(36,43)44)26-23-24-31-30-17-9-10-19-32(30)40(33(31)25-26,27-13-5-3-6-14-27)28-15-7-4-8-16-28;1-2-19-22-16-13-12-15(14-8-4-3-5-9-14)21-20(16)23(19)17-10-6-7-11-18(17)26(21,24)25/h3-31H,2H2,1H3;3-23H,2H2,1H3;3-25H,2H2,1H3;3-13H,2H2,1H3

InChIKeyRFYDUYKIORLUKW-UHFFFAOYSA-N

MW2322.84 g/mol

LogP33.35

Rot. Bonds10

About CID 160614741

CID 160614741 (PubChem CID 160614741) has the molecular formula C154H104N8O8S4 and a molecular weight of 2322.84 g/mol.

Molecular Properties

Compound Name	CID 160614741
PubChem CID	160614741
Molecular Formula	C154H104N8O8S4
Molecular Weight	2322.84 g/mol
Exact Mass	2320.69
IUPAC Name	—
SMILES	CCc1nc2ccc(-c3ccccc3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)cccc1S3(=O)=O.CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C2(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc42)cccc1S3(=O)=O.CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cccc1S3(=O)=O
InChI	InChI=1S/C53H34N2O2S.C40H26N2O2S.C40H28N2O2S.C21H16N2O2S/c1-2-49-54-46-26-14-28-48-51(46)55(49)50-33(18-13-27-47(50)58(48,56)57)32-29-30-37-36-17-5-8-21-40(36)53(45(37)31-32)43-24-11-9-22-41(43)52(42-23-10-12-25-44(42)53)38-19-6-3-15-34(38)35-16-4-7-20-39(35)52;1-2-37-41-34-18-10-20-36-39(34)42(37)38-25(14-9-19-35(38)45(36,43)44)24-21-22-29-28-13-5-8-17-32(28)40(33(29)23-24)30-15-6-3-11-26(30)27-12-4-7-16-31(27)40;1-2-37-41-34-20-12-22-36-39(34)42(37)38-29(18-11-21-35(38)45(36,43)44)26-23-24-31-30-17-9-10-19-32(30)40(33(31)25-26,27-13-5-3-6-14-27)28-15-7-4-8-16-28;1-2-19-22-16-13-12-15(14-8-4-3-5-9-14)21-20(16)23(19)17-10-6-7-11-18(17)26(21,24)25/h3-31H,2H2,1H3;3-23H,2H2,1H3;3-25H,2H2,1H3;3-13H,2H2,1H3
InChIKey	RFYDUYKIORLUKW-UHFFFAOYSA-N
XLogP	33.35
TPSA	207.84 Å²
H-Bond Donors
H-Bond Acceptors	16
Rotatable Bonds	10
Heavy Atoms	174
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2322.84
LogP ≤ 5	33.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160614741?

The IUPAC name of CID 160614741 (CID 160614741) is not available.

What is the SMILES notation for CID 160614741?

The canonical SMILES for CID 160614741 is CCc1nc2ccc(-c3ccccc3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)cccc1S3(=O)=O.CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C2(c5ccccc5-4)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc42)cccc1S3(=O)=O.CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cccc1S3(=O)=O.

What is the InChIKey of CID 160614741?

The InChIKey is RFYDUYKIORLUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2O2S.C40H26N2O2S.C40H28N2O2S.C21H16N2O2S/c1-2-49-54-46-26-14-28-48-51(46)55(49)50-33(18-13-27-47(50)58(48,56)57)32-29-30-37-36-17-5-8-21-40(36)53(45(37)31-32)43-24-11-9-22-41(43)52(42-23-10-12-25-44(42)53)38-19-6-3-15-34(38)35-16-4-7-20-39(35)52;1-2-37-41-34-18-10-20-36-39(34)42(37)38-25(14-9-19-35(38)45(36,43)44)24-21-22-29-28-13-5-8-17-32(28)40(33(29)23-24)30-15-6-3-11-26(30)27-12-4-7-16-31(27)40;1-2-37-41-34-20-12-22-36-39(34)42(37)38-29(18-11-21-35(38)45(36,43)44)26-23-24-31-30-17-9-10-19-32(30)40(33(31)25-26,27-13-5-3-6-14-27)28-15-7-4-8-16-28;1-2-19-22-16-13-12-15(14-8-4-3-5-9-14)21-20(16)23(19)17-10-6-7-11-18(17)26(21,24)25/h3-31H,2H2,1H3;3-23H,2H2,1H3;3-25H,2H2,1H3;3-13H,2H2,1H3.

What are the key properties of CID 160614741?

CID 160614741 has a molecular weight of 2322.84 g/mol, XLogP of 33.35, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160614741 is sourced from PubChem (CID 160614741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).