CID 157271935

C153H108LiN12O- — CID 157271935

IUPAC—
SMILES[3H][3H].[H][3H].[LiH2-].[O-]c1cccc2ccc[nH+]c12.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C40H25N3.C39H27N3.C36H24N2.C29H19N3.C9H7NO.Li.2H2.2H/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-36-32(25-28)31-19-9-12-22-35(31)40(36)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-4-13-28(14-5-1)31-19-10-22-34(25-31)37-40-38(35-23-11-20-32(26-35)29-15-6-2-7-16-29)42-39(41-37)36-24-12-21-33(27-36)30-17-8-3-9-18-30;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-5-14-24-20(10-1)21-11-2-6-15-25(21)31(24)28-18-9-19-29(30-28)32-26-16-7-3-12-22(26)23-13-4-8-17-27(23)32;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-25H;1-27H;1-24H;1-19H;1-6,11H;;2*1H;;/q;;;;;-1;;;;/i;;;;;;1+2T;1+2;;
InChIKeyOEQFLBMSOZZXBL-CETLHWQSSA-N
MW2143.60 g/mol
LogP36.22
Rot. Bonds14

About CID 157271935

CID 157271935 (PubChem CID 157271935) has the molecular formula C153H108LiN12O- and a molecular weight of 2143.60 g/mol.

Molecular Properties

Compound NameCID 157271935
PubChem CID157271935
Molecular FormulaC153H108LiN12O-
Molecular Weight2143.60 g/mol
Exact Mass2141.92
IUPAC Name—
SMILES[3H][3H].[H][3H].[LiH2-].[O-]c1cccc2ccc[nH+]c12.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C40H25N3.C39H27N3.C36H24N2.C29H19N3.C9H7NO.Li.2H2.2H/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-36-32(25-28)31-19-9-12-22-35(31)40(36)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-4-13-28(14-5-1)31-19-10-22-34(25-31)37-40-38(35-23-11-20-32(26-35)29-15-6-2-7-16-29)42-39(41-37)36-24-12-21-33(27-36)30-17-8-3-9-18-30;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-5-14-24-20(10-1)21-11-2-6-15-25(21)31(24)28-18-9-19-29(30-28)32-26-16-7-3-12-22(26)23-13-4-8-17-27(23)32;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-25H;1-27H;1-24H;1-19H;1-6,11H;;2*1H;;/q;;;;;-1;;;;/i;;;;;;1+2T;1+2;;
InChIKeyOEQFLBMSOZZXBL-CETLHWQSSA-N
XLogP36.22
TPSA147.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002143.60
LogP ≤ 536.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 157271935?
The IUPAC name of CID 157271935 (CID 157271935) is not available.
What is the SMILES notation for CID 157271935?
The canonical SMILES for CID 157271935 is [3H][3H].[H][3H].[LiH2-].[O-]c1cccc2ccc[nH+]c12.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.c1cc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of CID 157271935?
The InChIKey is OEQFLBMSOZZXBL-CETLHWQSSA-N. The full InChI is InChI=1S/C40H25N3.C39H27N3.C36H24N2.C29H19N3.C9H7NO.Li.2H2.2H/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-36-32(25-28)31-19-9-12-22-35(31)40(36)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-4-13-28(14-5-1)31-19-10-22-34(25-31)37-40-38(35-23-11-20-32(26-35)29-15-6-2-7-16-29)42-39(41-37)36-24-12-21-33(27-36)30-17-8-3-9-18-30;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;1-5-14-24-20(10-1)21-11-2-6-15-25(21)31(24)28-18-9-19-29(30-28)32-26-16-7-3-12-22(26)23-13-4-8-17-27(23)32;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;/h1-25H;1-27H;1-24H;1-19H;1-6,11H;;2*1H;;/q;;;;;-1;;;;/i;;;;;;1+2T;1+2;;.
What are the key properties of CID 157271935?
CID 157271935 has a molecular weight of 2143.60 g/mol, XLogP of 36.22, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157271935 is sourced from PubChem (CID 157271935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).