CID 159500529

C166H165BrF8N24O16 — CID 159500529

IUPAC—
SMILESCOc1cc(C2CC23CC2(COC2)CN2C3=NOCC2c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(C2CC23CC2(COC2)CN2C3=NOCC2c2ccc(F)cc2)ccc1Br.COc1nc(C2CC23CC2(CC2)CN2C3=NOC2(C)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(C3CC34CC3(COC3)CN3C4=NOCC3c3ccc(F)cc3)c3c2CC3)cn1.Cc1cn(-c2ccc(C3CC34CC3(COC3)CN3C4=NOCC3c3ccc(F)cc3)c3c2OCC3)cn1.Cc1cn(-c2ccc(C3CC34CC3(COC3)CN3C4=NOCC3c3ccc(F)cc3)c3cnoc23)cn1
InChIInChI=1S/C29H29FN4O3.C29H29FN4O2.C28H28F3N5O2.C28H26FN5O3.C28H29FN4O3.C24H24BrFN2O3/c1-18-11-33(17-31-18)24-7-6-21(22-8-9-36-26(22)24)23-10-29(23)13-28(15-35-16-28)14-34-25(12-37-32-27(29)34)19-2-4-20(30)5-3-19;1-18-11-33(17-31-18)25-9-8-22(21-6-7-23(21)25)24-10-29(24)13-28(15-35-16-28)14-34-26(12-36-32-27(29)34)19-2-4-20(30)5-3-19;1-17-13-35(16-32-17)22-9-8-21(33-23(22)37-3)20-12-27(20)14-26(10-11-26)15-36-24(27)34-38-25(36,2)18-4-6-19(7-5-18)28(29,30)31;1-17-10-33(16-30-17)23-7-6-20(21-9-31-37-25(21)23)22-8-28(22)12-27(14-35-15-27)13-34-24(11-36-32-26(28)34)18-2-4-19(29)5-3-18;1-18-11-32(17-30-18)23-8-5-20(9-25(23)34-2)22-10-28(22)13-27(15-35-16-27)14-33-24(12-36-31-26(28)33)19-3-6-21(29)7-4-19;1-29-21-8-16(4-7-19(21)25)18-9-24(18)11-23(13-30-14-23)12-28-20(10-31-27-22(24)28)15-2-5-17(26)6-3-15/h2-7,11,17,23,25H,8-10,12-16H2,1H3;2-5,8-9,11,17,24,26H,6-7,10,12-16H2,1H3;4-9,13,16,20H,10-12,14-15H2,1-3H3;2-7,9-10,16,22,24H,8,11-15H2,1H3;3-9,11,17,22,24H,10,12-16H2,1-2H3;2-8,18,20H,9-14H2,1H3
InChIKeyLZIGRQYJCDCACY-UHFFFAOYSA-N
MW2984.19 g/mol
LogP29.24
Rot. Bonds20

About CID 159500529

CID 159500529 (PubChem CID 159500529) has the molecular formula C166H165BrF8N24O16 and a molecular weight of 2984.19 g/mol.

Molecular Properties

Compound NameCID 159500529
PubChem CID159500529
Molecular FormulaC166H165BrF8N24O16
Molecular Weight2984.19 g/mol
Exact Mass2981.19
IUPAC Name—
SMILESCOc1cc(C2CC23CC2(COC2)CN2C3=NOCC2c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(C2CC23CC2(COC2)CN2C3=NOCC2c2ccc(F)cc2)ccc1Br.COc1nc(C2CC23CC2(CC2)CN2C3=NOC2(C)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(C3CC34CC3(COC3)CN3C4=NOCC3c3ccc(F)cc3)c3c2CC3)cn1.Cc1cn(-c2ccc(C3CC34CC3(COC3)CN3C4=NOCC3c3ccc(F)cc3)c3c2OCC3)cn1.Cc1cn(-c2ccc(C3CC34CC3(COC3)CN3C4=NOCC3c3ccc(F)cc3)c3cnoc23)cn1
InChIInChI=1S/C29H29FN4O3.C29H29FN4O2.C28H28F3N5O2.C28H26FN5O3.C28H29FN4O3.C24H24BrFN2O3/c1-18-11-33(17-31-18)24-7-6-21(22-8-9-36-26(22)24)23-10-29(23)13-28(15-35-16-28)14-34-25(12-37-32-27(29)34)19-2-4-20(30)5-3-19;1-18-11-33(17-31-18)25-9-8-22(21-6-7-23(21)25)24-10-29(24)13-28(15-35-16-28)14-34-26(12-36-32-27(29)34)19-2-4-20(30)5-3-19;1-17-13-35(16-32-17)22-9-8-21(33-23(22)37-3)20-12-27(20)14-26(10-11-26)15-36-24(27)34-38-25(36,2)18-4-6-19(7-5-18)28(29,30)31;1-17-10-33(16-30-17)23-7-6-20(21-9-31-37-25(21)23)22-8-28(22)12-27(14-35-15-27)13-34-24(11-36-32-26(28)34)18-2-4-19(29)5-3-18;1-18-11-32(17-30-18)23-8-5-20(9-25(23)34-2)22-10-28(22)13-27(15-35-16-27)14-33-24(12-36-31-26(28)33)19-3-6-21(29)7-4-19;1-29-21-8-16(4-7-19(21)25)18-9-24(18)11-23(13-30-14-23)12-28-20(10-31-27-22(24)28)15-2-5-17(26)6-3-15/h2-7,11,17,23,25H,8-10,12-16H2,1H3;2-5,8-9,11,17,24,26H,6-7,10,12-16H2,1H3;4-9,13,16,20H,10-12,14-15H2,1-3H3;2-7,9-10,16,22,24H,8,11-15H2,1H3;3-9,11,17,22,24H,10,12-16H2,1-2H3;2-8,18,20H,9-14H2,1H3
InChIKeyLZIGRQYJCDCACY-UHFFFAOYSA-N
XLogP29.24
TPSA360.07 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds20
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002984.19
LogP ≤ 529.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

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Frequently Asked Questions

What is the IUPAC name of CID 159500529?
The IUPAC name of CID 159500529 (CID 159500529) is not available.
What is the SMILES notation for CID 159500529?
The canonical SMILES for CID 159500529 is COc1cc(C2CC23CC2(COC2)CN2C3=NOCC2c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(C2CC23CC2(COC2)CN2C3=NOCC2c2ccc(F)cc2)ccc1Br.COc1nc(C2CC23CC2(CC2)CN2C3=NOC2(C)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.Cc1cn(-c2ccc(C3CC34CC3(COC3)CN3C4=NOCC3c3ccc(F)cc3)c3c2CC3)cn1.Cc1cn(-c2ccc(C3CC34CC3(COC3)CN3C4=NOCC3c3ccc(F)cc3)c3c2OCC3)cn1.Cc1cn(-c2ccc(C3CC34CC3(COC3)CN3C4=NOCC3c3ccc(F)cc3)c3cnoc23)cn1.
What is the InChIKey of CID 159500529?
The InChIKey is LZIGRQYJCDCACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3.C29H29FN4O2.C28H28F3N5O2.C28H26FN5O3.C28H29FN4O3.C24H24BrFN2O3/c1-18-11-33(17-31-18)24-7-6-21(22-8-9-36-26(22)24)23-10-29(23)13-28(15-35-16-28)14-34-25(12-37-32-27(29)34)19-2-4-20(30)5-3-19;1-18-11-33(17-31-18)25-9-8-22(21-6-7-23(21)25)24-10-29(24)13-28(15-35-16-28)14-34-26(12-36-32-27(29)34)19-2-4-20(30)5-3-19;1-17-13-35(16-32-17)22-9-8-21(33-23(22)37-3)20-12-27(20)14-26(10-11-26)15-36-24(27)34-38-25(36,2)18-4-6-19(7-5-18)28(29,30)31;1-17-10-33(16-30-17)23-7-6-20(21-9-31-37-25(21)23)22-8-28(22)12-27(14-35-15-27)13-34-24(11-36-32-26(28)34)18-2-4-19(29)5-3-18;1-18-11-32(17-30-18)23-8-5-20(9-25(23)34-2)22-10-28(22)13-27(15-35-16-27)14-33-24(12-36-31-26(28)33)19-3-6-21(29)7-4-19;1-29-21-8-16(4-7-19(21)25)18-9-24(18)11-23(13-30-14-23)12-28-20(10-31-27-22(24)28)15-2-5-17(26)6-3-15/h2-7,11,17,23,25H,8-10,12-16H2,1H3;2-5,8-9,11,17,24,26H,6-7,10,12-16H2,1H3;4-9,13,16,20H,10-12,14-15H2,1-3H3;2-7,9-10,16,22,24H,8,11-15H2,1H3;3-9,11,17,22,24H,10,12-16H2,1-2H3;2-8,18,20H,9-14H2,1H3.
What are the key properties of CID 159500529?
CID 159500529 has a molecular weight of 2984.19 g/mol, XLogP of 29.24, 20 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159500529 is sourced from PubChem (CID 159500529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).