CID 157421540

C112H110Br3F4N23O21 — CID 157421540

IUPAC—

SMILESCOc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CN)c2ccc(F)cc2Br)ccc1-n1cnc(C)n1.COc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CN2C(=O)c3ccccc3C2=O)c2ccc(F)cc2Br)ccc1-n1cnc(C)n1.COc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CO)c2ccc(F)cc2Br)ccc1-n1cnc(C)n1.COc1cc(/C=C2\CC3(CC3)CN3C2=NOC32CNc3cc(F)ccc32)ccc1-n1cnc(C)n1.O.O=O.OOO.OOOO

InChIInChI=1S/C34H28BrFN6O4.C26H26BrFN6O2.C26H25BrFN5O3.C26H25FN6O2.H2O4.H2O3.O2.H2O/c1-20-37-19-42(38-20)28-10-7-21(14-29(28)45-2)13-22-16-33(11-12-33)17-41-30(22)39-46-34(41,26-9-8-23(36)15-27(26)35)18-40-31(43)24-5-3-4-6-25(24)32(40)44;1-16-30-15-34(31-16)22-6-3-17(10-23(22)35-2)9-18-12-25(7-8-25)14-33-24(18)32-36-26(33,13-29)20-5-4-19(28)11-21(20)27;1-16-29-15-33(30-16)22-6-3-17(10-23(22)35-2)9-18-12-25(7-8-25)13-32-24(18)31-36-26(32,14-34)20-5-4-19(28)11-21(20)27;1-16-29-15-33(30-16)22-6-3-17(10-23(22)34-2)9-18-12-25(7-8-25)14-32-24(18)31-35-26(32)13-28-21-11-19(27)4-5-20(21)26;1-3-4-2;1-3-2;1-2;/h3-10,13-15,19H,11-12,16-18H2,1-2H3;3-6,9-11,15H,7-8,12-14,29H2,1-2H3;3-6,9-11,15,34H,7-8,12-14H2,1-2H3;3-6,9-11,15,28H,7-8,12-14H2,1-2H3;1-2H;1-2H;;1H2/b22-13+;3*18-9+;;;;

InChIKeyTZDUTMVPBOQFCI-YYEQUORZSA-N

MW2429.96 g/mol

LogP18.19

Rot. Bonds20

About CID 157421540

CID 157421540 (PubChem CID 157421540) has the molecular formula C112H110Br3F4N23O21 and a molecular weight of 2429.96 g/mol.

Molecular Properties

Compound Name	CID 157421540
PubChem CID	157421540
Molecular Formula	C112H110Br3F4N23O21
Molecular Weight	2429.96 g/mol
Exact Mass	2425.57
IUPAC Name	—
SMILES	COc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CN)c2ccc(F)cc2Br)ccc1-n1cnc(C)n1.COc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CN2C(=O)c3ccccc3C2=O)c2ccc(F)cc2Br)ccc1-n1cnc(C)n1.COc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CO)c2ccc(F)cc2Br)ccc1-n1cnc(C)n1.COc1cc(/C=C2\CC3(CC3)CN3C2=NOC32CNc3cc(F)ccc32)ccc1-n1cnc(C)n1.O.O=O.OOO.OOOO
InChI	InChI=1S/C34H28BrFN6O4.C26H26BrFN6O2.C26H25BrFN5O3.C26H25FN6O2.H2O4.H2O3.O2.H2O/c1-20-37-19-42(38-20)28-10-7-21(14-29(28)45-2)13-22-16-33(11-12-33)17-41-30(22)39-46-34(41,26-9-8-23(36)15-27(26)35)18-40-31(43)24-5-3-4-6-25(24)32(40)44;1-16-30-15-34(31-16)22-6-3-17(10-23(22)35-2)9-18-12-25(7-8-25)14-33-24(18)32-36-26(33,13-29)20-5-4-19(28)11-21(20)27;1-16-29-15-33(30-16)22-6-3-17(10-23(22)35-2)9-18-12-25(7-8-25)13-32-24(18)31-36-26(32,14-34)20-5-4-19(28)11-21(20)27;1-16-29-15-33(30-16)22-6-3-17(10-23(22)34-2)9-18-12-25(7-8-25)14-32-24(18)31-35-26(32)13-28-21-11-19(27)4-5-20(21)26;1-3-4-2;1-3-2;1-2;/h3-10,13-15,19H,11-12,16-18H2,1-2H3;3-6,9-11,15H,7-8,12-14,29H2,1-2H3;3-6,9-11,15,34H,7-8,12-14H2,1-2H3;3-6,9-11,15,28H,7-8,12-14H2,1-2H3;1-2H;1-2H;;1H2/b22-13+;3*18-9+;;;;
InChIKey	TZDUTMVPBOQFCI-YYEQUORZSA-N
XLogP	18.19
TPSA	528.99 Å²
H-Bond Donors	7
H-Bond Acceptors	42
Rotatable Bonds	20
Heavy Atoms	163
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2429.96
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157421540?

The IUPAC name of CID 157421540 (CID 157421540) is not available.

What is the SMILES notation for CID 157421540?

The canonical SMILES for CID 157421540 is COc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CN)c2ccc(F)cc2Br)ccc1-n1cnc(C)n1.COc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CN2C(=O)c3ccccc3C2=O)c2ccc(F)cc2Br)ccc1-n1cnc(C)n1.COc1cc(/C=C2\CC3(CC3)CN3C2=NOC3(CO)c2ccc(F)cc2Br)ccc1-n1cnc(C)n1.COc1cc(/C=C2\CC3(CC3)CN3C2=NOC32CNc3cc(F)ccc32)ccc1-n1cnc(C)n1.O.O=O.OOO.OOOO.

What is the InChIKey of CID 157421540?

The InChIKey is TZDUTMVPBOQFCI-YYEQUORZSA-N. The full InChI is InChI=1S/C34H28BrFN6O4.C26H26BrFN6O2.C26H25BrFN5O3.C26H25FN6O2.H2O4.H2O3.O2.H2O/c1-20-37-19-42(38-20)28-10-7-21(14-29(28)45-2)13-22-16-33(11-12-33)17-41-30(22)39-46-34(41,26-9-8-23(36)15-27(26)35)18-40-31(43)24-5-3-4-6-25(24)32(40)44;1-16-30-15-34(31-16)22-6-3-17(10-23(22)35-2)9-18-12-25(7-8-25)14-33-24(18)32-36-26(33,13-29)20-5-4-19(28)11-21(20)27;1-16-29-15-33(30-16)22-6-3-17(10-23(22)35-2)9-18-12-25(7-8-25)13-32-24(18)31-36-26(32,14-34)20-5-4-19(28)11-21(20)27;1-16-29-15-33(30-16)22-6-3-17(10-23(22)34-2)9-18-12-25(7-8-25)14-32-24(18)31-35-26(32)13-28-21-11-19(27)4-5-20(21)26;1-3-4-2;1-3-2;1-2;/h3-10,13-15,19H,11-12,16-18H2,1-2H3;3-6,9-11,15H,7-8,12-14,29H2,1-2H3;3-6,9-11,15,34H,7-8,12-14H2,1-2H3;3-6,9-11,15,28H,7-8,12-14H2,1-2H3;1-2H;1-2H;;1H2/b22-13+;3*18-9+;;;;.

What are the key properties of CID 157421540?

CID 157421540 has a molecular weight of 2429.96 g/mol, XLogP of 18.19, 20 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157421540 is sourced from PubChem (CID 157421540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).