CID 157071809

C189H116N10O3S — CID 157071809

IUPAC—
SMILESCC1(C)c2ccccc2N(c2cccc(-c3cnc4c(c3)C3(c5ccccc5Oc5cc6c(cc53)-c3ccccc3C63c5ccccc5-c5ccccc53)c3cccnc3-4)c2)c2ccccc21.c1cc(-c2cnc3c(c2)C2(c4ccccc4Oc4cc5c(cc42)-c2ccccc2C52c4ccccc4-c4ccccc42)c2cccnc2-3)cc(N2c3ccccc3Sc3ccccc32)c1.c1ccc(N(c2cnc3c(c2)C2(c4ccccc4Oc4cc5c(cc42)-c2ccccc2C52c4ccccc4-c4ccccc42)c2cccnc2-3)c2cccc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C66H40N4O.C63H41N3O.C60H35N3OS/c1-3-19-41(20-4-1)69(58-33-17-34-59-62(58)47-26-10-15-32-57(47)70(59)42-21-5-2-6-22-42)43-37-56-64(68-40-43)63-53(31-18-36-67-63)66(56)52-30-14-16-35-60(52)71-61-39-54-48(38-55(61)66)46-25-9-13-29-51(46)65(54)49-27-11-7-23-44(49)45-24-8-12-28-50(45)65;1-61(2)48-25-9-12-29-55(48)66(56-30-13-10-26-49(56)61)40-18-15-17-38(33-40)39-34-54-60(65-37-39)59-51(28-16-32-64-59)63(54)50-27-11-14-31-57(50)67-58-36-52-44(35-53(58)63)43-21-5-8-24-47(43)62(52)45-22-6-3-19-41(45)42-20-4-7-23-46(42)62;1-4-20-43-39(17-1)40-18-2-5-21-44(40)59(43)45-22-6-3-19-41(45)42-33-49-54(34-48(42)59)64-53-27-10-7-23-46(53)60(49)47-24-14-30-61-57(47)58-50(60)32-37(35-62-58)36-15-13-16-38(31-36)63-51-25-8-11-28-55(51)65-56-29-12-9-26-52(56)63/h1-40H;3-37H,1-2H3;1-35H
InChIKeyACNBYCUMSGYRPE-UHFFFAOYSA-N
MW2607.14 g/mol
LogP45.81
Rot. Bonds8

About CID 157071809

CID 157071809 (PubChem CID 157071809) has the molecular formula C189H116N10O3S and a molecular weight of 2607.14 g/mol.

Molecular Properties

Compound NameCID 157071809
PubChem CID157071809
Molecular FormulaC189H116N10O3S
Molecular Weight2607.14 g/mol
Exact Mass2604.90
IUPAC Name—
SMILESCC1(C)c2ccccc2N(c2cccc(-c3cnc4c(c3)C3(c5ccccc5Oc5cc6c(cc53)-c3ccccc3C63c5ccccc5-c5ccccc53)c3cccnc3-4)c2)c2ccccc21.c1cc(-c2cnc3c(c2)C2(c4ccccc4Oc4cc5c(cc42)-c2ccccc2C52c4ccccc4-c4ccccc42)c2cccnc2-3)cc(N2c3ccccc3Sc3ccccc32)c1.c1ccc(N(c2cnc3c(c2)C2(c4ccccc4Oc4cc5c(cc42)-c2ccccc2C52c4ccccc4-c4ccccc42)c2cccnc2-3)c2cccc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C66H40N4O.C63H41N3O.C60H35N3OS/c1-3-19-41(20-4-1)69(58-33-17-34-59-62(58)47-26-10-15-32-57(47)70(59)42-21-5-2-6-22-42)43-37-56-64(68-40-43)63-53(31-18-36-67-63)66(56)52-30-14-16-35-60(52)71-61-39-54-48(38-55(61)66)46-25-9-13-29-51(46)65(54)49-27-11-7-23-44(49)45-24-8-12-28-50(45)65;1-61(2)48-25-9-12-29-55(48)66(56-30-13-10-26-49(56)61)40-18-15-17-38(33-40)39-34-54-60(65-37-39)59-51(28-16-32-64-59)63(54)50-27-11-14-31-57(50)67-58-36-52-44(35-53(58)63)43-21-5-8-24-47(43)62(52)45-22-6-3-19-41(45)42-20-4-7-23-46(42)62;1-4-20-43-39(17-1)40-18-2-5-21-44(40)59(43)45-22-6-3-19-41(45)42-33-49-54(34-48(42)59)64-53-27-10-7-23-46(53)60(49)47-24-14-30-61-57(47)58-50(60)32-37(35-62-58)36-15-13-16-38(31-36)63-51-25-8-11-28-55(51)65-56-29-12-9-26-52(56)63/h1-40H;3-37H,1-2H3;1-35H
InChIKeyACNBYCUMSGYRPE-UHFFFAOYSA-N
XLogP45.81
TPSA119.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002607.14
LogP ≤ 545.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of CID 157071809?
The IUPAC name of CID 157071809 (CID 157071809) is not available.
What is the SMILES notation for CID 157071809?
The canonical SMILES for CID 157071809 is CC1(C)c2ccccc2N(c2cccc(-c3cnc4c(c3)C3(c5ccccc5Oc5cc6c(cc53)-c3ccccc3C63c5ccccc5-c5ccccc53)c3cccnc3-4)c2)c2ccccc21.c1cc(-c2cnc3c(c2)C2(c4ccccc4Oc4cc5c(cc42)-c2ccccc2C52c4ccccc4-c4ccccc42)c2cccnc2-3)cc(N2c3ccccc3Sc3ccccc32)c1.c1ccc(N(c2cnc3c(c2)C2(c4ccccc4Oc4cc5c(cc42)-c2ccccc2C52c4ccccc4-c4ccccc42)c2cccnc2-3)c2cccc3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of CID 157071809?
The InChIKey is ACNBYCUMSGYRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N4O.C63H41N3O.C60H35N3OS/c1-3-19-41(20-4-1)69(58-33-17-34-59-62(58)47-26-10-15-32-57(47)70(59)42-21-5-2-6-22-42)43-37-56-64(68-40-43)63-53(31-18-36-67-63)66(56)52-30-14-16-35-60(52)71-61-39-54-48(38-55(61)66)46-25-9-13-29-51(46)65(54)49-27-11-7-23-44(49)45-24-8-12-28-50(45)65;1-61(2)48-25-9-12-29-55(48)66(56-30-13-10-26-49(56)61)40-18-15-17-38(33-40)39-34-54-60(65-37-39)59-51(28-16-32-64-59)63(54)50-27-11-14-31-57(50)67-58-36-52-44(35-53(58)63)43-21-5-8-24-47(43)62(52)45-22-6-3-19-41(45)42-20-4-7-23-46(42)62;1-4-20-43-39(17-1)40-18-2-5-21-44(40)59(43)45-22-6-3-19-41(45)42-33-49-54(34-48(42)59)64-53-27-10-7-23-46(53)60(49)47-24-14-30-61-57(47)58-50(60)32-37(35-62-58)36-15-13-16-38(31-36)63-51-25-8-11-28-55(51)65-56-29-12-9-26-52(56)63/h1-40H;3-37H,1-2H3;1-35H.
What are the key properties of CID 157071809?
CID 157071809 has a molecular weight of 2607.14 g/mol, XLogP of 45.81, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157071809 is sourced from PubChem (CID 157071809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).