CID 159428560

C356H308N6O4S12 — CID 159428560

IUPAC—
SMILESC.C.C.C.C.C.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(s2)C2(c4ccccc4C(C)(C)c4ccccc42)c2ccsc2C32c3ccccc3C(C)(C)c3ccccc32)cc1.CC1(C)c2ccccc2C2(c3ccccc31)c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)sc1C1(c3ccccc3C(C)(C)c3ccccc31)c1cc(-c3ccccc3)sc12.CC1(C)c2ccccc2C2(c3ccccc31)c1cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)sc1C1(c3ccccc3C(C)(C)c3ccccc31)c1cc(-c3ccccc3)sc12.COc1ccc(N(c2ccc(OC)cc2)c2cc3c(s2)C2(c4ccccc4C(C)(C)c4ccccc42)c2ccsc2C32c3ccccc3C(C)(C)c3ccccc32)cc1.COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc2c(s1)C1(c3ccccc3C(C)(C)c3ccccc31)c1ccsc1C21c2ccccc2C(C)(C)c2ccccc21.Cc1cccc(N(c2cccc(C)c2)c2cc3c(s2)C2(c4ccccc4C(C)(C)c4ccccc42)c2ccsc2C32c3ccccc3C(C)(C)c3ccccc32)c1
InChIInChI=1S/2C64H47NS2.C60H57NS2.C54H43NO2S2.C54H45NO2S2.C54H45NS2.6CH4/c1-61(2)45-27-10-14-31-49(45)63(50-32-15-11-28-46(50)61)53-38-57(40-21-6-5-7-22-40)66-59(53)64(51-33-16-12-29-47(51)62(3,4)48-30-13-17-34-52(48)64)54-39-58(67-60(54)63)41-23-20-24-42(37-41)65-55-35-18-8-25-43(55)44-26-9-19-36-56(44)65;1-61(2)45-24-10-14-28-49(45)63(50-29-15-11-25-46(50)61)53-38-57(40-20-6-5-7-21-40)66-59(53)64(51-30-16-12-26-47(51)62(3,4)48-27-13-17-31-52(48)64)54-39-58(67-60(54)63)41-34-36-42(37-35-41)65-55-32-18-8-22-43(55)44-23-9-19-33-56(44)65;1-55(2,3)38-27-31-40(32-28-38)61(41-33-29-39(30-34-41)56(4,5)6)52-37-51-54(63-52)59(46-23-15-11-19-42(46)57(7,8)43-20-12-16-24-47(43)59)50-35-36-62-53(50)60(51)48-25-17-13-21-44(48)58(9,10)45-22-14-18-26-49(45)60;1-51(2)36-15-7-11-19-40(36)53(41-20-12-8-16-37(41)51)44-27-28-58-49(44)54(42-21-13-9-17-38(42)52(3,4)39-18-10-14-22-43(39)54)45-31-48(59-50(45)53)55-46-25-23-32(56-5)29-34(46)35-30-33(57-6)24-26-47(35)55;1-51(2)38-15-7-11-19-42(38)53(43-20-12-8-16-39(43)51)46-31-32-58-49(46)54(44-21-13-9-17-40(44)52(3,4)41-18-10-14-22-45(41)54)47-33-48(59-50(47)53)55(34-23-27-36(56-5)28-24-34)35-25-29-37(57-6)30-26-35;1-34-17-15-19-36(31-34)55(37-20-16-18-35(2)32-37)48-33-47-50(57-48)53(42-25-11-7-21-38(42)51(3,4)39-22-8-12-26-43(39)53)46-29-30-56-49(46)54(47)44-27-13-9-23-40(44)52(5,6)41-24-10-14-28-45(41)54;;;;;;/h2*5-39H,1-4H3;11-37H,1-10H3;7-31H,1-6H3;7-33H,1-6H3;7-33H,1-6H3;6*1H4
InChIKeyLQRNGKIXHAMMGR-UHFFFAOYSA-N
MW5119.22 g/mol
LogP94.43
Rot. Bonds20

About CID 159428560

CID 159428560 (PubChem CID 159428560) has the molecular formula C356H308N6O4S12 and a molecular weight of 5119.22 g/mol.

Molecular Properties

Compound NameCID 159428560
PubChem CID159428560
Molecular FormulaC356H308N6O4S12
Molecular Weight5119.22 g/mol
Exact Mass5114.07
IUPAC Name—
SMILESC.C.C.C.C.C.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(s2)C2(c4ccccc4C(C)(C)c4ccccc42)c2ccsc2C32c3ccccc3C(C)(C)c3ccccc32)cc1.CC1(C)c2ccccc2C2(c3ccccc31)c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)sc1C1(c3ccccc3C(C)(C)c3ccccc31)c1cc(-c3ccccc3)sc12.CC1(C)c2ccccc2C2(c3ccccc31)c1cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)sc1C1(c3ccccc3C(C)(C)c3ccccc31)c1cc(-c3ccccc3)sc12.COc1ccc(N(c2ccc(OC)cc2)c2cc3c(s2)C2(c4ccccc4C(C)(C)c4ccccc42)c2ccsc2C32c3ccccc3C(C)(C)c3ccccc32)cc1.COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc2c(s1)C1(c3ccccc3C(C)(C)c3ccccc31)c1ccsc1C21c2ccccc2C(C)(C)c2ccccc21.Cc1cccc(N(c2cccc(C)c2)c2cc3c(s2)C2(c4ccccc4C(C)(C)c4ccccc42)c2ccsc2C32c3ccccc3C(C)(C)c3ccccc32)c1
InChIInChI=1S/2C64H47NS2.C60H57NS2.C54H43NO2S2.C54H45NO2S2.C54H45NS2.6CH4/c1-61(2)45-27-10-14-31-49(45)63(50-32-15-11-28-46(50)61)53-38-57(40-21-6-5-7-22-40)66-59(53)64(51-33-16-12-29-47(51)62(3,4)48-30-13-17-34-52(48)64)54-39-58(67-60(54)63)41-23-20-24-42(37-41)65-55-35-18-8-25-43(55)44-26-9-19-36-56(44)65;1-61(2)45-24-10-14-28-49(45)63(50-29-15-11-25-46(50)61)53-38-57(40-20-6-5-7-21-40)66-59(53)64(51-30-16-12-26-47(51)62(3,4)48-27-13-17-31-52(48)64)54-39-58(67-60(54)63)41-34-36-42(37-35-41)65-55-32-18-8-22-43(55)44-23-9-19-33-56(44)65;1-55(2,3)38-27-31-40(32-28-38)61(41-33-29-39(30-34-41)56(4,5)6)52-37-51-54(63-52)59(46-23-15-11-19-42(46)57(7,8)43-20-12-16-24-47(43)59)50-35-36-62-53(50)60(51)48-25-17-13-21-44(48)58(9,10)45-22-14-18-26-49(45)60;1-51(2)36-15-7-11-19-40(36)53(41-20-12-8-16-37(41)51)44-27-28-58-49(44)54(42-21-13-9-17-38(42)52(3,4)39-18-10-14-22-43(39)54)45-31-48(59-50(45)53)55-46-25-23-32(56-5)29-34(46)35-30-33(57-6)24-26-47(35)55;1-51(2)38-15-7-11-19-42(38)53(43-20-12-8-16-39(43)51)46-31-32-58-49(46)54(44-21-13-9-17-40(44)52(3,4)41-18-10-14-22-45(41)54)47-33-48(59-50(47)53)55(34-23-27-36(56-5)28-24-34)35-25-29-37(57-6)30-26-35;1-34-17-15-19-36(31-34)55(37-20-16-18-35(2)32-37)48-33-47-50(57-48)53(42-25-11-7-21-38(42)51(3,4)39-22-8-12-26-43(39)53)46-29-30-56-49(46)54(47)44-27-13-9-23-40(44)52(5,6)41-24-10-14-28-45(41)54;;;;;;/h2*5-39H,1-4H3;11-37H,1-10H3;7-31H,1-6H3;7-33H,1-6H3;7-33H,1-6H3;6*1H4
InChIKeyLQRNGKIXHAMMGR-UHFFFAOYSA-N
XLogP94.43
TPSA61.43 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms378
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005119.22
LogP ≤ 594.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of CID 159428560?
The IUPAC name of CID 159428560 (CID 159428560) is not available.
What is the SMILES notation for CID 159428560?
The canonical SMILES for CID 159428560 is C.C.C.C.C.C.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(s2)C2(c4ccccc4C(C)(C)c4ccccc42)c2ccsc2C32c3ccccc3C(C)(C)c3ccccc32)cc1.CC1(C)c2ccccc2C2(c3ccccc31)c1cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)sc1C1(c3ccccc3C(C)(C)c3ccccc31)c1cc(-c3ccccc3)sc12.CC1(C)c2ccccc2C2(c3ccccc31)c1cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)sc1C1(c3ccccc3C(C)(C)c3ccccc31)c1cc(-c3ccccc3)sc12.COc1ccc(N(c2ccc(OC)cc2)c2cc3c(s2)C2(c4ccccc4C(C)(C)c4ccccc42)c2ccsc2C32c3ccccc3C(C)(C)c3ccccc32)cc1.COc1ccc2c(c1)c1cc(OC)ccc1n2-c1cc2c(s1)C1(c3ccccc3C(C)(C)c3ccccc31)c1ccsc1C21c2ccccc2C(C)(C)c2ccccc21.Cc1cccc(N(c2cccc(C)c2)c2cc3c(s2)C2(c4ccccc4C(C)(C)c4ccccc42)c2ccsc2C32c3ccccc3C(C)(C)c3ccccc32)c1.
What is the InChIKey of CID 159428560?
The InChIKey is LQRNGKIXHAMMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C64H47NS2.C60H57NS2.C54H43NO2S2.C54H45NO2S2.C54H45NS2.6CH4/c1-61(2)45-27-10-14-31-49(45)63(50-32-15-11-28-46(50)61)53-38-57(40-21-6-5-7-22-40)66-59(53)64(51-33-16-12-29-47(51)62(3,4)48-30-13-17-34-52(48)64)54-39-58(67-60(54)63)41-23-20-24-42(37-41)65-55-35-18-8-25-43(55)44-26-9-19-36-56(44)65;1-61(2)45-24-10-14-28-49(45)63(50-29-15-11-25-46(50)61)53-38-57(40-20-6-5-7-21-40)66-59(53)64(51-30-16-12-26-47(51)62(3,4)48-27-13-17-31-52(48)64)54-39-58(67-60(54)63)41-34-36-42(37-35-41)65-55-32-18-8-22-43(55)44-23-9-19-33-56(44)65;1-55(2,3)38-27-31-40(32-28-38)61(41-33-29-39(30-34-41)56(4,5)6)52-37-51-54(63-52)59(46-23-15-11-19-42(46)57(7,8)43-20-12-16-24-47(43)59)50-35-36-62-53(50)60(51)48-25-17-13-21-44(48)58(9,10)45-22-14-18-26-49(45)60;1-51(2)36-15-7-11-19-40(36)53(41-20-12-8-16-37(41)51)44-27-28-58-49(44)54(42-21-13-9-17-38(42)52(3,4)39-18-10-14-22-43(39)54)45-31-48(59-50(45)53)55-46-25-23-32(56-5)29-34(46)35-30-33(57-6)24-26-47(35)55;1-51(2)38-15-7-11-19-42(38)53(43-20-12-8-16-39(43)51)46-31-32-58-49(46)54(44-21-13-9-17-40(44)52(3,4)41-18-10-14-22-45(41)54)47-33-48(59-50(47)53)55(34-23-27-36(56-5)28-24-34)35-25-29-37(57-6)30-26-35;1-34-17-15-19-36(31-34)55(37-20-16-18-35(2)32-37)48-33-47-50(57-48)53(42-25-11-7-21-38(42)51(3,4)39-22-8-12-26-43(39)53)46-29-30-56-49(46)54(47)44-27-13-9-23-40(44)52(5,6)41-24-10-14-28-45(41)54;;;;;;/h2*5-39H,1-4H3;11-37H,1-10H3;7-31H,1-6H3;7-33H,1-6H3;7-33H,1-6H3;6*1H4.
What are the key properties of CID 159428560?
CID 159428560 has a molecular weight of 5119.22 g/mol, XLogP of 94.43, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159428560 is sourced from PubChem (CID 159428560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).