CID 158256977

C78H87B38N15O3S2 — CID 158256977

IUPAC—
SMILESC.C1CCOC1.CN(C)CCCn1cc(CC(N)=S)c2ccccc21.CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2)c2ccccc21.CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=S)c2ccccc21.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[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/C29H26N6OS.C29H28N6O.C15H21N3S.C4H8O.CH4.B38/c1-33(2)15-8-16-35-24-13-6-4-11-21(24)27(32-35)26-25(28(36)31-29(26)37)22-18-34(19-9-7-14-30-17-19)23-12-5-3-10-20(22)23;1-33(2)15-8-16-35-26-13-6-4-11-22(26)28(32-35)23-18-31-29(36)27(23)24-19-34(20-9-7-14-30-17-20)25-12-5-3-10-21(24)25;1-17(2)8-5-9-18-11-12(10-15(16)19)13-6-3-4-7-14(13)18;1-2-4-5-3-1;;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,31,36,37);3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,31,36);3-4,6-7,11H,5,8-10H2,1-2H3,(H2,16,19);1-4H2;1H4;
InChIKeySGOSOLAQOHDDEY-UHFFFAOYSA-N
MW1757.65 g/mol
LogP-1.55
Rot. Bonds37

About CID 158256977

CID 158256977 (PubChem CID 158256977) has the molecular formula C78H87B38N15O3S2 and a molecular weight of 1757.65 g/mol.

Molecular Properties

Compound NameCID 158256977
PubChem CID158256977
Molecular FormulaC78H87B38N15O3S2
Molecular Weight1757.65 g/mol
Exact Mass1764.01
IUPAC Name—
SMILESC.C1CCOC1.CN(C)CCCn1cc(CC(N)=S)c2ccccc21.CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2)c2ccccc21.CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=S)c2ccccc21.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[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/C29H26N6OS.C29H28N6O.C15H21N3S.C4H8O.CH4.B38/c1-33(2)15-8-16-35-24-13-6-4-11-21(24)27(32-35)26-25(28(36)31-29(26)37)22-18-34(19-9-7-14-30-17-19)23-12-5-3-10-20(22)23;1-33(2)15-8-16-35-26-13-6-4-11-22(26)28(32-35)23-18-31-29(36)27(23)24-19-34(20-9-7-14-30-17-20)25-12-5-3-10-21(24)25;1-17(2)8-5-9-18-11-12(10-15(16)19)13-6-3-4-7-14(13)18;1-2-4-5-3-1;;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,31,36,37);3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,31,36);3-4,6-7,11H,5,8-10H2,1-2H3,(H2,16,19);1-4H2;1H4;
InChIKeySGOSOLAQOHDDEY-UHFFFAOYSA-N
XLogP-1.55
TPSA179.38 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001757.65
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158256977?
The IUPAC name of CID 158256977 (CID 158256977) is not available.
What is the SMILES notation for CID 158256977?
The canonical SMILES for CID 158256977 is C.C1CCOC1.CN(C)CCCn1cc(CC(N)=S)c2ccccc21.CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2)c2ccccc21.CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=S)c2ccccc21.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[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 158256977?
The InChIKey is SGOSOLAQOHDDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6OS.C29H28N6O.C15H21N3S.C4H8O.CH4.B38/c1-33(2)15-8-16-35-24-13-6-4-11-21(24)27(32-35)26-25(28(36)31-29(26)37)22-18-34(19-9-7-14-30-17-19)23-12-5-3-10-20(22)23;1-33(2)15-8-16-35-26-13-6-4-11-22(26)28(32-35)23-18-31-29(36)27(23)24-19-34(20-9-7-14-30-17-20)25-12-5-3-10-21(24)25;1-17(2)8-5-9-18-11-12(10-15(16)19)13-6-3-4-7-14(13)18;1-2-4-5-3-1;;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,31,36,37);3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,31,36);3-4,6-7,11H,5,8-10H2,1-2H3,(H2,16,19);1-4H2;1H4;.
What are the key properties of CID 158256977?
CID 158256977 has a molecular weight of 1757.65 g/mol, XLogP of -1.55, 37 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158256977 is sourced from PubChem (CID 158256977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).