CID 161215043

C95H91BF8N16O9U — CID 161215043

IUPAC—
SMILESCN(C)/C=C(\C(=O)c1c[nH]c2ncc([C@@H]3C[C@H]3C(=O)N3CCN(C)CC3)cc12)c1cccc(F)c1F.CN1CCN(C(=O)[C@@H]2C[C@H]2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CN1CCN(C(=O)[C@@H]2C[C@H]2c2cnc3[nH]cc(C(=O)Cc4cccc(F)c4F)c3c2)CC1.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(C3CC3C(=O)O)cc12.[3H][B].[U]
InChIInChI=1S/C27H29F2N5O2.C25H23F2N5O2.C24H24F2N4O2.C19H14F2N2O3.BH.U/c1-32(2)15-22(17-5-4-6-23(28)24(17)29)25(35)21-14-31-26-19(21)11-16(13-30-26)18-12-20(18)27(36)34-9-7-33(3)8-10-34;1-31-5-7-32(8-6-31)25(33)18-10-16(18)14-9-17-19(12-29-24(17)28-11-14)23-20(13-30-34-23)15-3-2-4-21(26)22(15)27;1-29-5-7-30(8-6-29)24(32)18-11-16(18)15-9-17-19(13-28-23(17)27-12-15)21(31)10-14-3-2-4-20(25)22(14)26;20-15-3-1-2-9(17(15)21)5-16(24)14-8-23-18-12(14)4-10(7-22-18)11-6-13(11)19(25)26;;/h4-6,11,13-15,18,20H,7-10,12H2,1-3H3,(H,30,31);2-4,9,11-13,16,18H,5-8,10H2,1H3,(H,28,29);2-4,9,12-13,16,18H,5-8,10-11H2,1H3,(H,27,28);1-4,7-8,11,13H,5-6H2,(H,22,23)(H,25,26);1H;/b22-15-;;;;;/t18-,20+;2*16-,18+;;;/m000.../s1/i;;;;1T;
InChIKeyHFZZHYFVABEKSA-XSZBFQCVSA-N
MW2003.71 g/mol
LogP13.49
Rot. Bonds20

About CID 161215043

CID 161215043 (PubChem CID 161215043) has the molecular formula C95H91BF8N16O9U and a molecular weight of 2003.71 g/mol.

Molecular Properties

Compound NameCID 161215043
PubChem CID161215043
Molecular FormulaC95H91BF8N16O9U
Molecular Weight2003.71 g/mol
Exact Mass2002.77
IUPAC Name—
SMILESCN(C)/C=C(\C(=O)c1c[nH]c2ncc([C@@H]3C[C@H]3C(=O)N3CCN(C)CC3)cc12)c1cccc(F)c1F.CN1CCN(C(=O)[C@@H]2C[C@H]2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CN1CCN(C(=O)[C@@H]2C[C@H]2c2cnc3[nH]cc(C(=O)Cc4cccc(F)c4F)c3c2)CC1.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(C3CC3C(=O)O)cc12.[3H][B].[U]
InChIInChI=1S/C27H29F2N5O2.C25H23F2N5O2.C24H24F2N4O2.C19H14F2N2O3.BH.U/c1-32(2)15-22(17-5-4-6-23(28)24(17)29)25(35)21-14-31-26-19(21)11-16(13-30-26)18-12-20(18)27(36)34-9-7-33(3)8-10-34;1-31-5-7-32(8-6-31)25(33)18-10-16(18)14-9-17-19(12-29-24(17)28-11-14)23-20(13-30-34-23)15-3-2-4-21(26)22(15)27;1-29-5-7-30(8-6-29)24(32)18-11-16(18)15-9-17-19(13-28-23(17)27-12-15)21(31)10-14-3-2-4-20(25)22(14)26;20-15-3-1-2-9(17(15)21)5-16(24)14-8-23-18-12(14)4-10(7-22-18)11-6-13(11)19(25)26;;/h4-6,11,13-15,18,20H,7-10,12H2,1-3H3,(H,30,31);2-4,9,11-13,16,18H,5-8,10H2,1H3,(H,28,29);2-4,9,12-13,16,18H,5-8,10-11H2,1H3,(H,27,28);1-4,7-8,11,13H,5-6H2,(H,22,23)(H,25,26);1H;/b22-15-;;;;;/t18-,20+;2*16-,18+;;;/m000.../s1/i;;;;1T;
InChIKeyHFZZHYFVABEKSA-XSZBFQCVSA-N
XLogP13.49
TPSA303.15 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002003.71
LogP ≤ 513.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161215043?
The IUPAC name of CID 161215043 (CID 161215043) is not available.
What is the SMILES notation for CID 161215043?
The canonical SMILES for CID 161215043 is CN(C)/C=C(\C(=O)c1c[nH]c2ncc([C@@H]3C[C@H]3C(=O)N3CCN(C)CC3)cc12)c1cccc(F)c1F.CN1CCN(C(=O)[C@@H]2C[C@H]2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CN1CCN(C(=O)[C@@H]2C[C@H]2c2cnc3[nH]cc(C(=O)Cc4cccc(F)c4F)c3c2)CC1.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(C3CC3C(=O)O)cc12.[3H][B].[U].
What is the InChIKey of CID 161215043?
The InChIKey is HFZZHYFVABEKSA-XSZBFQCVSA-N. The full InChI is InChI=1S/C27H29F2N5O2.C25H23F2N5O2.C24H24F2N4O2.C19H14F2N2O3.BH.U/c1-32(2)15-22(17-5-4-6-23(28)24(17)29)25(35)21-14-31-26-19(21)11-16(13-30-26)18-12-20(18)27(36)34-9-7-33(3)8-10-34;1-31-5-7-32(8-6-31)25(33)18-10-16(18)14-9-17-19(12-29-24(17)28-11-14)23-20(13-30-34-23)15-3-2-4-21(26)22(15)27;1-29-5-7-30(8-6-29)24(32)18-11-16(18)15-9-17-19(13-28-23(17)27-12-15)21(31)10-14-3-2-4-20(25)22(14)26;20-15-3-1-2-9(17(15)21)5-16(24)14-8-23-18-12(14)4-10(7-22-18)11-6-13(11)19(25)26;;/h4-6,11,13-15,18,20H,7-10,12H2,1-3H3,(H,30,31);2-4,9,11-13,16,18H,5-8,10H2,1H3,(H,28,29);2-4,9,12-13,16,18H,5-8,10-11H2,1H3,(H,27,28);1-4,7-8,11,13H,5-6H2,(H,22,23)(H,25,26);1H;/b22-15-;;;;;/t18-,20+;2*16-,18+;;;/m000.../s1/i;;;;1T;.
What are the key properties of CID 161215043?
CID 161215043 has a molecular weight of 2003.71 g/mol, XLogP of 13.49, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161215043 is sourced from PubChem (CID 161215043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).