CID 172932778

C182H195BBrF3N11O15S — CID 172932778

IUPAC—
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(C)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCN(CC)c1ccc(C(=O)c2ccc(N(CC)CC)cc2)cc1.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCC3CCCC3)=N/OC(C)=O)ccc21.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CC[B]c3ccc(Br)cc3)=N/OC(C)=O)ccc21.CCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CCC3CCCC3)=N/OC(C)=O)ccc21.CN(C)C(C)(Cc1ccccc1)C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C45H46F3NO3.C33H29BBrN2O3.C32H34N2O3.C29H30N2O3S.C22H28N2O2.C21H28N2O/c1-7-9-14-31(8-2)25-49-39-20-19-32(43(50)35-17-12-13-18-40(35)52-26-45(47,48)30(6)46)23-36(39)37-24-38(33-15-10-11-16-34(33)42(37)49)44(51)41-28(4)21-27(3)22-29(41)5;1-4-37-31-15-9-23(30(36-40-22(3)38)17-18-34-25-11-13-26(35)14-12-25)19-28(31)29-20-24(10-16-32(29)37)33(39)27-8-6-5-7-21(27)2;1-4-34-30-17-14-24(29(33-37-22(3)35)16-13-23-10-6-7-11-23)19-27(30)28-20-25(15-18-31(28)34)32(36)26-12-8-5-9-21(26)2;1-3-31-26-14-11-21(25(30-34-19(2)32)13-10-20-7-4-5-8-20)17-23(26)24-18-22(12-15-27(24)31)29(33)28-9-6-16-35-28;1-22(23(2)3,17-18-7-5-4-6-8-18)21(25)19-9-11-20(12-10-19)24-13-15-26-16-14-24;1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h10-13,15-24,30-31H,7-9,14,25-26H2,1-6H3;5-16,19-20H,4,17-18H2,1-3H3;5,8-9,12,14-15,17-20,23H,4,6-7,10-11,13,16H2,1-3H3;6,9,11-12,14-18,20H,3-5,7-8,10,13H2,1-2H3;4-12H,13-17H2,1-3H3;9-16H,5-8H2,1-4H3/b;36-30+;33-29+;30-25+;;
InChIKeyUXRJHRNAZIPWND-ZTUFVNDVSA-N
MW2956.40 g/mol
LogP41.96
Rot. Bonds53

About CID 172932778

CID 172932778 (PubChem CID 172932778) has the molecular formula C182H195BBrF3N11O15S and a molecular weight of 2956.40 g/mol.

Molecular Properties

Compound NameCID 172932778
PubChem CID172932778
Molecular FormulaC182H195BBrF3N11O15S
Molecular Weight2956.40 g/mol
Exact Mass2953.38
IUPAC Name—
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(C)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCN(CC)c1ccc(C(=O)c2ccc(N(CC)CC)cc2)cc1.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCC3CCCC3)=N/OC(C)=O)ccc21.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CC[B]c3ccc(Br)cc3)=N/OC(C)=O)ccc21.CCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CCC3CCCC3)=N/OC(C)=O)ccc21.CN(C)C(C)(Cc1ccccc1)C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C45H46F3NO3.C33H29BBrN2O3.C32H34N2O3.C29H30N2O3S.C22H28N2O2.C21H28N2O/c1-7-9-14-31(8-2)25-49-39-20-19-32(43(50)35-17-12-13-18-40(35)52-26-45(47,48)30(6)46)23-36(39)37-24-38(33-15-10-11-16-34(33)42(37)49)44(51)41-28(4)21-27(3)22-29(41)5;1-4-37-31-15-9-23(30(36-40-22(3)38)17-18-34-25-11-13-26(35)14-12-25)19-28(31)29-20-24(10-16-32(29)37)33(39)27-8-6-5-7-21(27)2;1-4-34-30-17-14-24(29(33-37-22(3)35)16-13-23-10-6-7-11-23)19-27(30)28-20-25(15-18-31(28)34)32(36)26-12-8-5-9-21(26)2;1-3-31-26-14-11-21(25(30-34-19(2)32)13-10-20-7-4-5-8-20)17-23(26)24-18-22(12-15-27(24)31)29(33)28-9-6-16-35-28;1-22(23(2)3,17-18-7-5-4-6-8-18)21(25)19-9-11-20(12-10-19)24-13-15-26-16-14-24;1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h10-13,15-24,30-31H,7-9,14,25-26H2,1-6H3;5-16,19-20H,4,17-18H2,1-3H3;5,8-9,12,14-15,17-20,23H,4,6-7,10-11,13,16H2,1-3H3;6,9,11-12,14-18,20H,3-5,7-8,10,13H2,1-2H3;4-12H,13-17H2,1-3H3;9-16H,5-8H2,1-4H3/b;36-30+;33-29+;30-25+;;
InChIKeyUXRJHRNAZIPWND-ZTUFVNDVSA-N
XLogP41.96
TPSA286.61 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds53
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002956.40
LogP ≤ 541.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172932778?
The IUPAC name of CID 172932778 (CID 172932778) is not available.
What is the SMILES notation for CID 172932778?
The canonical SMILES for CID 172932778 is CCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(C)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCN(CC)c1ccc(C(=O)c2ccc(N(CC)CC)cc2)cc1.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCC3CCCC3)=N/OC(C)=O)ccc21.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CC[B]c3ccc(Br)cc3)=N/OC(C)=O)ccc21.CCn1c2ccc(C(=O)c3cccs3)cc2c2cc(/C(CCC3CCCC3)=N/OC(C)=O)ccc21.CN(C)C(C)(Cc1ccccc1)C(=O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of CID 172932778?
The InChIKey is UXRJHRNAZIPWND-ZTUFVNDVSA-N. The full InChI is InChI=1S/C45H46F3NO3.C33H29BBrN2O3.C32H34N2O3.C29H30N2O3S.C22H28N2O2.C21H28N2O/c1-7-9-14-31(8-2)25-49-39-20-19-32(43(50)35-17-12-13-18-40(35)52-26-45(47,48)30(6)46)23-36(39)37-24-38(33-15-10-11-16-34(33)42(37)49)44(51)41-28(4)21-27(3)22-29(41)5;1-4-37-31-15-9-23(30(36-40-22(3)38)17-18-34-25-11-13-26(35)14-12-25)19-28(31)29-20-24(10-16-32(29)37)33(39)27-8-6-5-7-21(27)2;1-4-34-30-17-14-24(29(33-37-22(3)35)16-13-23-10-6-7-11-23)19-27(30)28-20-25(15-18-31(28)34)32(36)26-12-8-5-9-21(26)2;1-3-31-26-14-11-21(25(30-34-19(2)32)13-10-20-7-4-5-8-20)17-23(26)24-18-22(12-15-27(24)31)29(33)28-9-6-16-35-28;1-22(23(2)3,17-18-7-5-4-6-8-18)21(25)19-9-11-20(12-10-19)24-13-15-26-16-14-24;1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h10-13,15-24,30-31H,7-9,14,25-26H2,1-6H3;5-16,19-20H,4,17-18H2,1-3H3;5,8-9,12,14-15,17-20,23H,4,6-7,10-11,13,16H2,1-3H3;6,9,11-12,14-18,20H,3-5,7-8,10,13H2,1-2H3;4-12H,13-17H2,1-3H3;9-16H,5-8H2,1-4H3/b;36-30+;33-29+;30-25+;;.
What are the key properties of CID 172932778?
CID 172932778 has a molecular weight of 2956.40 g/mol, XLogP of 41.96, 53 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172932778 is sourced from PubChem (CID 172932778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).