CID 157161688

C246H144N12O3S — CID 157161688

IUPAC—
SMILESc1ccc(-c2ccc3c(c2)-c2cc4c(cc2C32c3ccccc3-c3ccccc32)Oc2ccccc2C42c3cccnc3-c3ncc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc4c(cc32)Oc2ccccc2C42c3cccnc3-c3ncc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3cc4c(cc32)Sc2ccccc2C42c3cccnc3-c3ncc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-c2ccc3c(c2)Oc2cc4c(cc2C32c3cccnc3-c3ncc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc32)-c2ccccc2C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C66H39N3O.2C60H35N3O.C60H35N3S/c1-2-16-40(17-3-1)42-31-32-54-61(36-42)70-62-38-56-50(47-22-6-11-27-53(47)65(56)51-25-9-4-20-45(51)46-21-5-10-26-52(46)65)37-57(62)66(54)55-28-15-33-67-63(55)64-58(66)35-43(39-68-64)41-18-14-19-44(34-41)69-59-29-12-7-23-48(59)49-24-8-13-30-60(49)69;1-2-15-36(16-3-1)37-28-29-47-43(31-37)39-17-4-8-21-45(39)59(47)46-22-9-5-18-40(46)44-33-51-56(34-50(44)59)64-55-27-13-10-23-48(55)60(51)49-24-14-30-61-57(49)58-52(60)32-38(35-62-58)63-53-25-11-6-19-41(53)42-20-7-12-26-54(42)63;1-2-15-36(16-3-1)37-28-29-47-43(31-37)44-33-51-56(34-50(44)59(47)45-21-8-4-17-39(45)40-18-5-9-22-46(40)59)64-55-27-13-10-23-48(55)60(51)49-24-14-30-61-57(49)58-52(60)32-38(35-62-58)63-53-25-11-6-19-41(53)42-20-7-12-26-54(42)63;1-2-15-36(16-3-1)37-28-29-41-39-17-4-8-21-45(39)59(49(41)31-37)46-22-9-5-18-40(46)44-33-51-56(34-50(44)59)64-55-27-13-10-23-47(55)60(51)48-24-14-30-61-57(48)58-52(60)32-38(35-62-58)63-53-25-11-6-19-42(53)43-20-7-12-26-54(43)63/h1-39H;3*1-35H
InChIKeyAMLLHOYELQTWHI-UHFFFAOYSA-N
MW3348.01 g/mol
LogP58.24
Rot. Bonds9

About CID 157161688

CID 157161688 (PubChem CID 157161688) has the molecular formula C246H144N12O3S and a molecular weight of 3348.01 g/mol.

Molecular Properties

Compound NameCID 157161688
PubChem CID157161688
Molecular FormulaC246H144N12O3S
Molecular Weight3348.01 g/mol
Exact Mass3345.12
IUPAC Name—
SMILESc1ccc(-c2ccc3c(c2)-c2cc4c(cc2C32c3ccccc3-c3ccccc32)Oc2ccccc2C42c3cccnc3-c3ncc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc4c(cc32)Oc2ccccc2C42c3cccnc3-c3ncc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3cc4c(cc32)Sc2ccccc2C42c3cccnc3-c3ncc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-c2ccc3c(c2)Oc2cc4c(cc2C32c3cccnc3-c3ncc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc32)-c2ccccc2C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C66H39N3O.2C60H35N3O.C60H35N3S/c1-2-16-40(17-3-1)42-31-32-54-61(36-42)70-62-38-56-50(47-22-6-11-27-53(47)65(56)51-25-9-4-20-45(51)46-21-5-10-26-52(46)65)37-57(62)66(54)55-28-15-33-67-63(55)64-58(66)35-43(39-68-64)41-18-14-19-44(34-41)69-59-29-12-7-23-48(59)49-24-8-13-30-60(49)69;1-2-15-36(16-3-1)37-28-29-47-43(31-37)39-17-4-8-21-45(39)59(47)46-22-9-5-18-40(46)44-33-51-56(34-50(44)59)64-55-27-13-10-23-48(55)60(51)49-24-14-30-61-57(49)58-52(60)32-38(35-62-58)63-53-25-11-6-19-41(53)42-20-7-12-26-54(42)63;1-2-15-36(16-3-1)37-28-29-47-43(31-37)44-33-51-56(34-50(44)59(47)45-21-8-4-17-39(45)40-18-5-9-22-46(40)59)64-55-27-13-10-23-48(55)60(51)49-24-14-30-61-57(49)58-52(60)32-38(35-62-58)63-53-25-11-6-19-41(53)42-20-7-12-26-54(42)63;1-2-15-36(16-3-1)37-28-29-41-39-17-4-8-21-45(39)59(49(41)31-37)46-22-9-5-18-40(46)44-33-51-56(34-50(44)59)64-55-27-13-10-23-47(55)60(51)48-24-14-30-61-57(48)58-52(60)32-38(35-62-58)63-53-25-11-6-19-42(53)43-20-7-12-26-54(43)63/h1-39H;3*1-35H
InChIKeyAMLLHOYELQTWHI-UHFFFAOYSA-N
XLogP58.24
TPSA150.53 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003348.01
LogP ≤ 558.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of CID 157161688?
The IUPAC name of CID 157161688 (CID 157161688) is not available.
What is the SMILES notation for CID 157161688?
The canonical SMILES for CID 157161688 is c1ccc(-c2ccc3c(c2)-c2cc4c(cc2C32c3ccccc3-c3ccccc32)Oc2ccccc2C42c3cccnc3-c3ncc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc4c(cc32)Oc2ccccc2C42c3cccnc3-c3ncc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3cc4c(cc32)Sc2ccccc2C42c3cccnc3-c3ncc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-c2ccc3c(c2)Oc2cc4c(cc2C32c3cccnc3-c3ncc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc32)-c2ccccc2C42c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of CID 157161688?
The InChIKey is AMLLHOYELQTWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N3O.2C60H35N3O.C60H35N3S/c1-2-16-40(17-3-1)42-31-32-54-61(36-42)70-62-38-56-50(47-22-6-11-27-53(47)65(56)51-25-9-4-20-45(51)46-21-5-10-26-52(46)65)37-57(62)66(54)55-28-15-33-67-63(55)64-58(66)35-43(39-68-64)41-18-14-19-44(34-41)69-59-29-12-7-23-48(59)49-24-8-13-30-60(49)69;1-2-15-36(16-3-1)37-28-29-47-43(31-37)39-17-4-8-21-45(39)59(47)46-22-9-5-18-40(46)44-33-51-56(34-50(44)59)64-55-27-13-10-23-48(55)60(51)49-24-14-30-61-57(49)58-52(60)32-38(35-62-58)63-53-25-11-6-19-41(53)42-20-7-12-26-54(42)63;1-2-15-36(16-3-1)37-28-29-47-43(31-37)44-33-51-56(34-50(44)59(47)45-21-8-4-17-39(45)40-18-5-9-22-46(40)59)64-55-27-13-10-23-48(55)60(51)49-24-14-30-61-57(49)58-52(60)32-38(35-62-58)63-53-25-11-6-19-41(53)42-20-7-12-26-54(42)63;1-2-15-36(16-3-1)37-28-29-41-39-17-4-8-21-45(39)59(49(41)31-37)46-22-9-5-18-40(46)44-33-51-56(34-50(44)59)64-55-27-13-10-23-47(55)60(51)48-24-14-30-61-57(48)58-52(60)32-38(35-62-58)63-53-25-11-6-19-42(53)43-20-7-12-26-54(43)63/h1-39H;3*1-35H.
What are the key properties of CID 157161688?
CID 157161688 has a molecular weight of 3348.01 g/mol, XLogP of 58.24, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157161688 is sourced from PubChem (CID 157161688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).