CID 158165492

C177H108BeN8O2S2+2 — CID 158165492

IUPAC—
SMILES[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1c(c3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)C2(c3ccccc3-c3ccccc32)c2ccccc2-1
InChIInChI=1S/C63H36.2C40H25N3.2C17H11NOS.Be/c1-10-28-46-37(19-1)38-20-2-11-29-47(38)61(46)52-34-16-7-25-43(52)55-58(61)56-44-26-8-17-35-53(44)62(48-30-12-3-21-39(48)40-22-4-13-31-49(40)62)60(56)57-45-27-9-18-36-54(45)63(59(55)57)50-32-14-5-23-41(50)42-24-6-15-33-51(42)63;1-3-14-26(15-4-1)37-41-38(27-16-5-2-6-17-27)43-39(42-37)31-21-13-25-35-36(31)30-20-9-12-24-34(30)40(35)32-22-10-7-18-28(32)29-19-8-11-23-33(29)40;1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h1-36H;2*1-25H;2*1-10,19H;/q;;;;;+2
InChIKeyFWUDCLSPIWFYRW-UHFFFAOYSA-N
MW2452.01 g/mol
LogP39.99
Rot. Bonds8

About CID 158165492

CID 158165492 (PubChem CID 158165492) has the molecular formula C177H108BeN8O2S2+2 and a molecular weight of 2452.01 g/mol.

Molecular Properties

Compound NameCID 158165492
PubChem CID158165492
Molecular FormulaC177H108BeN8O2S2+2
Molecular Weight2452.01 g/mol
Exact Mass2449.81
IUPAC Name—
SMILES[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1c(c3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)C2(c3ccccc3-c3ccccc32)c2ccccc2-1
InChIInChI=1S/C63H36.2C40H25N3.2C17H11NOS.Be/c1-10-28-46-37(19-1)38-20-2-11-29-47(38)61(46)52-34-16-7-25-43(52)55-58(61)56-44-26-8-17-35-53(44)62(48-30-12-3-21-39(48)40-22-4-13-31-49(40)62)60(56)57-45-27-9-18-36-54(45)63(59(55)57)50-32-14-5-23-41(50)42-24-6-15-33-51(42)63;1-3-14-26(15-4-1)37-41-38(27-16-5-2-6-17-27)43-39(42-37)31-21-13-25-35-36(31)30-20-9-12-24-34(30)40(35)32-22-10-7-18-28(32)29-19-8-11-23-33(29)40;1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h1-36H;2*1-25H;2*1-10,19H;/q;;;;;+2
InChIKeyFWUDCLSPIWFYRW-UHFFFAOYSA-N
XLogP39.99
TPSA151.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms190
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002452.01
LogP ≤ 539.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of CID 158165492?
The IUPAC name of CID 158165492 (CID 158165492) is not available.
What is the SMILES notation for CID 158165492?
The canonical SMILES for CID 158165492 is [Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1c1c(c3c2C2(c4ccccc4-c4ccccc42)c2ccccc2-3)C2(c3ccccc3-c3ccccc32)c2ccccc2-1.
What is the InChIKey of CID 158165492?
The InChIKey is FWUDCLSPIWFYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36.2C40H25N3.2C17H11NOS.Be/c1-10-28-46-37(19-1)38-20-2-11-29-47(38)61(46)52-34-16-7-25-43(52)55-58(61)56-44-26-8-17-35-53(44)62(48-30-12-3-21-39(48)40-22-4-13-31-49(40)62)60(56)57-45-27-9-18-36-54(45)63(59(55)57)50-32-14-5-23-41(50)42-24-6-15-33-51(42)63;1-3-14-26(15-4-1)37-41-38(27-16-5-2-6-17-27)43-39(42-37)31-21-13-25-35-36(31)30-20-9-12-24-34(30)40(35)32-22-10-7-18-28(32)29-19-8-11-23-33(29)40;1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h1-36H;2*1-25H;2*1-10,19H;/q;;;;;+2.
What are the key properties of CID 158165492?
CID 158165492 has a molecular weight of 2452.01 g/mol, XLogP of 39.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158165492 is sourced from PubChem (CID 158165492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).