CID 159428401

C96H95F5N30O5 — CID 159428401

IUPAC—
SMILESC=C1NC2(CC2)COc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.C=C1NCCOc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](C)Oc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1N[C@@H](C)COc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2
InChIInChI=1S/C20H19FN6O.C20H21FN6O.2C19H19FN6O.C18H17FN6O/c1-12-14-10-23-27-7-2-16(24-17(14)27)26-20(5-6-20)15-8-13(21)9-22-18(15)28-11-19(25-12)3-4-19;1-12-9-22-13(2)15-11-24-27-7-4-17(25-18(15)27)26(3)20(5-6-20)16-8-14(21)10-23-19(16)28-12;1-11-10-27-18-15(7-13(20)8-21-18)19(4-5-19)25-16-3-6-26-17(24-16)14(9-22-26)12(2)23-11;1-11-8-21-12(2)14-10-23-26-6-3-16(24-17(14)26)25-19(4-5-19)15-7-13(20)9-22-18(15)27-11;1-11-13-10-22-25-6-2-15(23-16(13)25)24-18(3-4-18)14-8-12(19)9-21-17(14)26-7-5-20-11/h2,7-10,25H,1,3-6,11H2,(H,24,26);4,7-8,10-12,22H,2,5-6,9H2,1,3H3;3,6-9,11,23H,2,4-5,10H2,1H3,(H,24,25);3,6-7,9-11,21H,2,4-5,8H2,1H3,(H,24,25);2,6,8-10,20H,1,3-5,7H2,(H,23,24)/t;12-;2*11-;/m.001./s1
InChIKeyLQRARTGZNVPFNS-YNCPSPQQSA-N
MW1844.01 g/mol
LogP13.31
Rot. Bonds

About CID 159428401

CID 159428401 (PubChem CID 159428401) has the molecular formula C96H95F5N30O5 and a molecular weight of 1844.01 g/mol.

Molecular Properties

Compound NameCID 159428401
PubChem CID159428401
Molecular FormulaC96H95F5N30O5
Molecular Weight1844.01 g/mol
Exact Mass1842.80
IUPAC Name—
SMILESC=C1NC2(CC2)COc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.C=C1NCCOc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](C)Oc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1N[C@@H](C)COc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2
InChIInChI=1S/C20H19FN6O.C20H21FN6O.2C19H19FN6O.C18H17FN6O/c1-12-14-10-23-27-7-2-16(24-17(14)27)26-20(5-6-20)15-8-13(21)9-22-18(15)28-11-19(25-12)3-4-19;1-12-9-22-13(2)15-11-24-27-7-4-17(25-18(15)27)26(3)20(5-6-20)16-8-14(21)10-23-19(16)28-12;1-11-10-27-18-15(7-13(20)8-21-18)19(4-5-19)25-16-3-6-26-17(24-16)14(9-22-26)12(2)23-11;1-11-8-21-12(2)14-10-23-26-6-3-16(24-17(14)26)25-19(4-5-19)15-7-13(20)9-22-18(15)27-11;1-11-13-10-22-25-6-2-15(23-16(13)25)24-18(3-4-18)14-8-12(19)9-21-17(14)26-7-5-20-11/h2,7-10,25H,1,3-6,11H2,(H,24,26);4,7-8,10-12,22H,2,5-6,9H2,1,3H3;3,6-9,11,23H,2,4-5,10H2,1H3,(H,24,25);3,6-7,9-11,21H,2,4-5,8H2,1H3,(H,24,25);2,6,8-10,20H,1,3-5,7H2,(H,23,24)/t;12-;2*11-;/m.001./s1
InChIKeyLQRARTGZNVPFNS-YNCPSPQQSA-N
XLogP13.31
TPSA373.06 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001844.01
LogP ≤ 513.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 159428401?
The IUPAC name of CID 159428401 (CID 159428401) is not available.
What is the SMILES notation for CID 159428401?
The canonical SMILES for CID 159428401 is C=C1NC2(CC2)COc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.C=C1NCCOc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.C=C1NC[C@@H](C)Oc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.C=C1NC[C@H](C)Oc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1N[C@@H](C)COc2ncc(F)cc2C2(CC2)Nc2ccn3ncc1c3n2.
What is the InChIKey of CID 159428401?
The InChIKey is LQRARTGZNVPFNS-YNCPSPQQSA-N. The full InChI is InChI=1S/C20H19FN6O.C20H21FN6O.2C19H19FN6O.C18H17FN6O/c1-12-14-10-23-27-7-2-16(24-17(14)27)26-20(5-6-20)15-8-13(21)9-22-18(15)28-11-19(25-12)3-4-19;1-12-9-22-13(2)15-11-24-27-7-4-17(25-18(15)27)26(3)20(5-6-20)16-8-14(21)10-23-19(16)28-12;1-11-10-27-18-15(7-13(20)8-21-18)19(4-5-19)25-16-3-6-26-17(24-16)14(9-22-26)12(2)23-11;1-11-8-21-12(2)14-10-23-26-6-3-16(24-17(14)26)25-19(4-5-19)15-7-13(20)9-22-18(15)27-11;1-11-13-10-22-25-6-2-15(23-16(13)25)24-18(3-4-18)14-8-12(19)9-21-17(14)26-7-5-20-11/h2,7-10,25H,1,3-6,11H2,(H,24,26);4,7-8,10-12,22H,2,5-6,9H2,1,3H3;3,6-9,11,23H,2,4-5,10H2,1H3,(H,24,25);3,6-7,9-11,21H,2,4-5,8H2,1H3,(H,24,25);2,6,8-10,20H,1,3-5,7H2,(H,23,24)/t;12-;2*11-;/m.001./s1.
What are the key properties of CID 159428401?
CID 159428401 has a molecular weight of 1844.01 g/mol, XLogP of 13.31, 0 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159428401 is sourced from PubChem (CID 159428401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).