CID 158315975

C138H106B60Cl2N16O19 — CID 158315975

IUPAC—
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)N1c2ncc(C(=O)O)cc2NC(=O)[C@@H]1C.CC(C)N1c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC(=O)[C@@H]1C.CCOC(=O)[C@H](C)N(c1ncc(C(=O)OC)cc1[N+](=O)[O-])C(C)C.CCOC(=O)[C@H](C)NC(C)C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)[C@H](C)N2C(C)C.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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/C60H4.C23H27ClN4O.C15H21N3O6.C13H17N3O3.C12H15N3O3.C8H17NO2.C7H5ClN2O4.B60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15(2)28-16(3)23(29)26-21-12-17(13-25-22(21)28)14-27-10-8-19(9-11-27)18-4-6-20(24)7-5-18;1-6-24-14(19)10(4)17(9(2)3)13-12(18(21)22)7-11(8-16-13)15(20)23-5;1-7(2)16-8(3)12(17)15-10-5-9(13(18)19-4)6-14-11(10)16;1-6(2)15-7(3)11(16)14-9-4-8(12(17)18)5-13-10(9)15;1-5-11-8(10)7(4)9-6(2)3;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-32(2)47(31)55(48(33(3)4)34(5)6)59(56(49(35(7)8)36(9)10)50(37(11)12)38(13)14)60(57(51(39(15)16)40(17)18)52(41(19)20)42(21)22)58(53(43(23)24)44(25)26)54(45(27)28)46(29)30/h1-2H2;4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29);7-10H,6H2,1-5H3;5-8H,1-4H3,(H,15,17);4-7H,1-3H3,(H,14,16)(H,17,18);6-7,9H,5H2,1-4H3;2-3H,1H3;/t;16-;10-;8-;2*7-;;/m.00000../s1
InChIKeyJVRISAAUWPLJDW-HMJDCNPGSA-N
MW3012.08 g/mol
LogP-1.40
Rot. Bonds49

About CID 158315975

CID 158315975 (PubChem CID 158315975) has the molecular formula C138H106B60Cl2N16O19 and a molecular weight of 3012.08 g/mol.

Molecular Properties

Compound NameCID 158315975
PubChem CID158315975
Molecular FormulaC138H106B60Cl2N16O19
Molecular Weight3012.08 g/mol
Exact Mass3021.28
IUPAC Name—
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)N1c2ncc(C(=O)O)cc2NC(=O)[C@@H]1C.CC(C)N1c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC(=O)[C@@H]1C.CCOC(=O)[C@H](C)N(c1ncc(C(=O)OC)cc1[N+](=O)[O-])C(C)C.CCOC(=O)[C@H](C)NC(C)C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)[C@H](C)N2C(C)C.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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/C60H4.C23H27ClN4O.C15H21N3O6.C13H17N3O3.C12H15N3O3.C8H17NO2.C7H5ClN2O4.B60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15(2)28-16(3)23(29)26-21-12-17(13-25-22(21)28)14-27-10-8-19(9-11-27)18-4-6-20(24)7-5-18;1-6-24-14(19)10(4)17(9(2)3)13-12(18(21)22)7-11(8-16-13)15(20)23-5;1-7(2)16-8(3)12(17)15-10-5-9(13(18)19-4)6-14-11(10)16;1-6(2)15-7(3)11(16)14-9-4-8(12(17)18)5-13-10(9)15;1-5-11-8(10)7(4)9-6(2)3;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-32(2)47(31)55(48(33(3)4)34(5)6)59(56(49(35(7)8)36(9)10)50(37(11)12)38(13)14)60(57(51(39(15)16)40(17)18)52(41(19)20)42(21)22)58(53(43(23)24)44(25)26)54(45(27)28)46(29)30/h1-2H2;4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29);7-10H,6H2,1-5H3;5-8H,1-4H3,(H,15,17);4-7H,1-3H3,(H,14,16)(H,17,18);6-7,9H,5H2,1-4H3;2-3H,1H3;/t;16-;10-;8-;2*7-;;/m.00000../s1
InChIKeyJVRISAAUWPLJDW-HMJDCNPGSA-N
XLogP-1.40
TPSA435.06 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds49
Heavy Atoms235
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003012.08
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

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Frequently Asked Questions

What is the IUPAC name of CID 158315975?
The IUPAC name of CID 158315975 (CID 158315975) is not available.
What is the SMILES notation for CID 158315975?
The canonical SMILES for CID 158315975 is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CC(C)N1c2ncc(C(=O)O)cc2NC(=O)[C@@H]1C.CC(C)N1c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC(=O)[C@@H]1C.CCOC(=O)[C@H](C)N(c1ncc(C(=O)OC)cc1[N+](=O)[O-])C(C)C.CCOC(=O)[C@H](C)NC(C)C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)NC(=O)[C@H](C)N2C(C)C.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([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 158315975?
The InChIKey is JVRISAAUWPLJDW-HMJDCNPGSA-N. The full InChI is InChI=1S/C60H4.C23H27ClN4O.C15H21N3O6.C13H17N3O3.C12H15N3O3.C8H17NO2.C7H5ClN2O4.B60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15(2)28-16(3)23(29)26-21-12-17(13-25-22(21)28)14-27-10-8-19(9-11-27)18-4-6-20(24)7-5-18;1-6-24-14(19)10(4)17(9(2)3)13-12(18(21)22)7-11(8-16-13)15(20)23-5;1-7(2)16-8(3)12(17)15-10-5-9(13(18)19-4)6-14-11(10)16;1-6(2)15-7(3)11(16)14-9-4-8(12(17)18)5-13-10(9)15;1-5-11-8(10)7(4)9-6(2)3;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-32(2)47(31)55(48(33(3)4)34(5)6)59(56(49(35(7)8)36(9)10)50(37(11)12)38(13)14)60(57(51(39(15)16)40(17)18)52(41(19)20)42(21)22)58(53(43(23)24)44(25)26)54(45(27)28)46(29)30/h1-2H2;4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29);7-10H,6H2,1-5H3;5-8H,1-4H3,(H,15,17);4-7H,1-3H3,(H,14,16)(H,17,18);6-7,9H,5H2,1-4H3;2-3H,1H3;/t;16-;10-;8-;2*7-;;/m.00000../s1.
What are the key properties of CID 158315975?
CID 158315975 has a molecular weight of 3012.08 g/mol, XLogP of -1.40, 49 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158315975 is sourced from PubChem (CID 158315975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).