CID 162063394

C57H57B172IN12O6S3Si — CID 162063394

About CID 162063394

CID 162063394 (PubChem CID 162063394) has the molecular formula C57H57B172IN12O6S3Si and a molecular weight of 3117.02 g/mol.

Molecular Properties

• Compound Name: CID 162063394
• PubChem CID: 162063394
• Molecular Formula: C57H57B172IN12O6S3Si
• Molecular Weight: 3117.02 g/mol
• Exact Mass: 3149.85
• IUPAC Name: —
• SMILES: CNc1cc(=O)[nH]c2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12.COc1cc(N(C)C)c2c(n1)sc1c(=O)n(-c3ccc(C)cc3)cnc12.C[Si](C)(C)I.Cc1ccc(-n2cnc3c(sc4[nH]c(=O)cc(N(C)C)c43)c2=O)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
• InChI: InChI=1S/C19H18N4O2S.C18H16N4O2S.C17H14N4O2S.C3H9ISi.B172/c1-11-5-7-12(8-6-11)23-10-20-16-15-13(22(2)3)9-14(25-4)21-18(15)26-17(16)19(23)24;1-10-4-6-11(7-5-10)22-9-19-15-14-12(21(2)3)8-13(23)20-17(14)25-16(15)18(22)24;1-9-3-5-10(6-4-9)21-8-19-14-13-11(18-2)7-12(22)20-16(13)24-15(14)17(21)23;1-5(2,3)4;1-88(2)131(87)153(132(89(3)4)90(5)6)164(154(133(91(7)8)92(9)10)134(93(11)12)94(13)14)169(163(151(127(79)80)128(81)82)152(129(83)84)130(85)86)172(170(165(155(135(95(15)16)96(17)18)136(97(19)20)98(21)22)156(137(99(23)24)100(25)26)138(101(27)28)102(29)30)166(157(139(103(31)32)104(33)34)140(105(35)36)106(37)38)158(141(107(39)40)108(41)42)142(109(43)44)110(45)46)171(167(159(143(111(47)48)112(49)50)144(113(51)52)114(53)54)160(145(115(55)56)116(57)58)146(117(59)60)118(61)62)168(161(147(119(63)64)120(65)66)148(121(67)68)122(69)70)162(149(123(71)72)124(73)74)150(125(75)76)126(77)78/h5-10H,1-4H3;4-9H,1-3H3,(H,20,23);3-8H,1-2H3,(H2,18,20,22);1-3H3
• InChIKey: ZADCCJYINITFOD-UHFFFAOYSA-N
• XLogP: -54.56
• TPSA: 211.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 91
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3117.02
LogP ≤ 5	-54.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of CID 162063394?

The IUPAC name of CID 162063394 (CID 162063394) is not available.

What is the SMILES notation for CID 162063394?

The canonical SMILES for CID 162063394 is CNc1cc(=O)[nH]c2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12.COc1cc(N(C)C)c2c(n1)sc1c(=O)n(-c3ccc(C)cc3)cnc12.C[Si](C)(C)I.Cc1ccc(-n2cnc3c(sc4[nH]c(=O)cc(N(C)C)c43)c2=O)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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 162063394?

The InChIKey is ZADCCJYINITFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S.C18H16N4O2S.C17H14N4O2S.C3H9ISi.B172/c1-11-5-7-12(8-6-11)23-10-20-16-15-13(22(2)3)9-14(25-4)21-18(15)26-17(16)19(23)24;1-10-4-6-11(7-5-10)22-9-19-15-14-12(21(2)3)8-13(23)20-17(14)25-16(15)18(22)24;1-9-3-5-10(6-4-9)21-8-19-14-13-11(18-2)7-12(22)20-16(13)24-15(14)17(21)23;1-5(2,3)4;1-88(2)131(87)153(132(89(3)4)90(5)6)164(154(133(91(7)8)92(9)10)134(93(11)12)94(13)14)169(163(151(127(79)80)128(81)82)152(129(83)84)130(85)86)172(170(165(155(135(95(15)16)96(17)18)136(97(19)20)98(21)22)156(137(99(23)24)100(25)26)138(101(27)28)102(29)30)166(157(139(103(31)32)104(33)34)140(105(35)36)106(37)38)158(141(107(39)40)108(41)42)142(109(43)44)110(45)46)171(167(159(143(111(47)48)112(49)50)144(113(51)52)114(53)54)160(145(115(55)56)116(57)58)146(117(59)60)118(61)62)168(161(147(119(63)64)120(65)66)148(121(67)68)122(69)70)162(149(123(71)72)124(73)74)150(125(75)76)126(77)78/h5-10H,1-4H3;4-9H,1-3H3,(H,20,23);3-8H,1-2H3,(H2,18,20,22);1-3H3;.

What are the key properties of CID 162063394?

CID 162063394 has a molecular weight of 3117.02 g/mol, XLogP of -54.56, 91 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162063394 is sourced from PubChem (CID 162063394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).