CID 160958912

C154H197B24Cl3N4O6P70S2 — CID 160958912

IUPAC—
SMILESC.CC(C)(C)Oc1ccc2c(c1)-c1cc(OC(C)(C)C)ccc1C(=O)C2=O.CC(C)(C)Oc1ccc2c(c1)c1cc(OC(C)(C)C)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c3nc21.ClC(Cl)Cl.Nc1c(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)sc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)c1N.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C76H58N2O2S.C54H38N2S.C22H24O4.CHCl3.CH4.B24.H72P70/c1-73(2,3)79-51-41-43-53-59(45-51)60-46-52(80-74(4,5)6)42-44-54(60)68-67(53)77-69-70(78-68)72(58-36-24-40-64-66(58)56-34-20-22-38-62(56)76(64,49-29-15-9-16-30-49)50-31-17-10-18-32-50)81-71(69)57-35-23-39-63-65(57)55-33-19-21-37-61(55)75(63,47-25-11-7-12-26-47)48-27-13-8-14-28-48;55-49-50(56)52(42-30-18-34-46-48(42)40-28-14-16-32-44(40)54(46,37-23-9-3-10-24-37)38-25-11-4-12-26-38)57-51(49)41-29-17-33-45-47(41)39-27-13-15-31-43(39)53(45,35-19-5-1-6-20-35)36-21-7-2-8-22-36;1-21(2,3)25-13-7-9-15-17(11-13)18-12-14(26-22(4,5)6)8-10-16(18)20(24)19(15)23;2-1(3)4;;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10;1-37(2)55(38(3)4)64(56(39(5)6)40(7)8)68(63(53(33)34)54(35)36)70(67(61(49(25)26)50(27)28)62(51(29)30)52(31)32)69(65(57(41(9)10)42(11)12)58(43(13)14)44(15)16)66(59(45(17)18)46(19)20)60(47(21)22)48(23)24/h7-46H,1-6H3;1-34H,55-56H2;7-12H,1-6H3;1H;1H4;;1-36H2
InChIKeyYVXMPCBRAMNVRJ-UHFFFAOYSA-N
MW4798.45 g/mol
LogP72.12
Rot. Bonds59

About CID 160958912

CID 160958912 (PubChem CID 160958912) has the molecular formula C154H197B24Cl3N4O6P70S2 and a molecular weight of 4798.45 g/mol.

Molecular Properties

Compound NameCID 160958912
PubChem CID160958912
Molecular FormulaC154H197B24Cl3N4O6P70S2
Molecular Weight4798.45 g/mol
Exact Mass4799.76
IUPAC Name—
SMILESC.CC(C)(C)Oc1ccc2c(c1)-c1cc(OC(C)(C)C)ccc1C(=O)C2=O.CC(C)(C)Oc1ccc2c(c1)c1cc(OC(C)(C)C)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c3nc21.ClC(Cl)Cl.Nc1c(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)sc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)c1N.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C76H58N2O2S.C54H38N2S.C22H24O4.CHCl3.CH4.B24.H72P70/c1-73(2,3)79-51-41-43-53-59(45-51)60-46-52(80-74(4,5)6)42-44-54(60)68-67(53)77-69-70(78-68)72(58-36-24-40-64-66(58)56-34-20-22-38-62(56)76(64,49-29-15-9-16-30-49)50-31-17-10-18-32-50)81-71(69)57-35-23-39-63-65(57)55-33-19-21-37-61(55)75(63,47-25-11-7-12-26-47)48-27-13-8-14-28-48;55-49-50(56)52(42-30-18-34-46-48(42)40-28-14-16-32-44(40)54(46,37-23-9-3-10-24-37)38-25-11-4-12-26-38)57-51(49)41-29-17-33-45-47(41)39-27-13-15-31-43(39)53(45,35-19-5-1-6-20-35)36-21-7-2-8-22-36;1-21(2,3)25-13-7-9-15-17(11-13)18-12-14(26-22(4,5)6)8-10-16(18)20(24)19(15)23;2-1(3)4;;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10;1-37(2)55(38(3)4)64(56(39(5)6)40(7)8)68(63(53(33)34)54(35)36)70(67(61(49(25)26)50(27)28)62(51(29)30)52(31)32)69(65(57(41(9)10)42(11)12)58(43(13)14)44(15)16)66(59(45(17)18)46(19)20)60(47(21)22)48(23)24/h7-46H,1-6H3;1-34H,55-56H2;7-12H,1-6H3;1H;1H4;;1-36H2
InChIKeyYVXMPCBRAMNVRJ-UHFFFAOYSA-N
XLogP72.12
TPSA148.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds59
Heavy Atoms263
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004798.45
LogP ≤ 572.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 160958912?
The IUPAC name of CID 160958912 (CID 160958912) is not available.
What is the SMILES notation for CID 160958912?
The canonical SMILES for CID 160958912 is C.CC(C)(C)Oc1ccc2c(c1)-c1cc(OC(C)(C)C)ccc1C(=O)C2=O.CC(C)(C)Oc1ccc2c(c1)c1cc(OC(C)(C)C)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c3nc21.ClC(Cl)Cl.Nc1c(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)sc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)c1N.PP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 160958912?
The InChIKey is YVXMPCBRAMNVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H58N2O2S.C54H38N2S.C22H24O4.CHCl3.CH4.B24.H72P70/c1-73(2,3)79-51-41-43-53-59(45-51)60-46-52(80-74(4,5)6)42-44-54(60)68-67(53)77-69-70(78-68)72(58-36-24-40-64-66(58)56-34-20-22-38-62(56)76(64,49-29-15-9-16-30-49)50-31-17-10-18-32-50)81-71(69)57-35-23-39-63-65(57)55-33-19-21-37-61(55)75(63,47-25-11-7-12-26-47)48-27-13-8-14-28-48;55-49-50(56)52(42-30-18-34-46-48(42)40-28-14-16-32-44(40)54(46,37-23-9-3-10-24-37)38-25-11-4-12-26-38)57-51(49)41-29-17-33-45-47(41)39-27-13-15-31-43(39)53(45,35-19-5-1-6-20-35)36-21-7-2-8-22-36;1-21(2,3)25-13-7-9-15-17(11-13)18-12-14(26-22(4,5)6)8-10-16(18)20(24)19(15)23;2-1(3)4;;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10;1-37(2)55(38(3)4)64(56(39(5)6)40(7)8)68(63(53(33)34)54(35)36)70(67(61(49(25)26)50(27)28)62(51(29)30)52(31)32)69(65(57(41(9)10)42(11)12)58(43(13)14)44(15)16)66(59(45(17)18)46(19)20)60(47(21)22)48(23)24/h7-46H,1-6H3;1-34H,55-56H2;7-12H,1-6H3;1H;1H4;;1-36H2.
What are the key properties of CID 160958912?
CID 160958912 has a molecular weight of 4798.45 g/mol, XLogP of 72.12, 59 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160958912 is sourced from PubChem (CID 160958912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).