CID 159210169

C135H181BN12O24S3+3 — CID 159210169

IUPAC—
SMILESCC1=Nc2cc(C(=O)O)c3c(c2C1(C)C)N=C(C)C3(C)C.CCCC[N+]1=C(/C=C/C=C/C=C2/N(CCC)c3cc(C(=O)O)c4c(c3C2(C)C)N=C(C)C4(C)C)C(C)(C)c2c1cc(OC=O)c1c2N=C(C)C1(C)C.CCCC[N+]1=C(/C=C/C=C/C=C2/N(CCC)c3cc(C(=O)O)c4c(c3C2(C)C)N=CC4(C)C)C(C)(C)c2c1cc(OC=O)c1c2N=C(C)C1(C)C.CCCC[N+]1=C(C)C(C)(C)c2c1cc(C(=O)O)c1c2N=C(C)C1(C)C.COC(C)CC(OC)OC.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.[B].[H][2H]
InChIInChI=1S/C44H54N4O4.C43H52N4O4.C21H28N2O2.C17H20N2O2.C7H16O3.C3H6O3S.B.2O3S.H2/c1-13-15-22-48-30-24-31(52-25-49)37-39(46-27(4)42(37,7)8)36(30)44(11,12)33(48)20-18-16-17-19-32-43(9,10)35-29(47(32)21-14-2)23-28(40(50)51)34-38(35)45-26(3)41(34,5)6;1-12-14-21-47-29-23-30(51-25-48)36-38(45-26(3)41(36,6)7)35(29)43(10,11)32(47)19-17-15-16-18-31-42(8,9)34-28(46(31)20-13-2)22-27(39(49)50)33-37(34)44-24-40(33,4)5;1-8-9-10-23-13(3)21(6,7)17-15(23)11-14(19(24)25)16-18(17)22-12(2)20(16,4)5;1-8-17(5,6)13-11(18-8)7-10(15(20)21)12-14(13)19-9(2)16(12,3)4;1-6(8-2)5-7(9-3)10-4;4-7(5)3-1-2-6-7;;2*1-4(2)3;/h16-20,23-25H,13-15,21-22H2,1-12H3;15-19,22-25H,12-14,20-21H2,1-11H3;11H,8-10H2,1-7H3;7H,1-6H3,(H,20,21);6-7H,5H2,1-4H3;1-3H2;;;;1H/p+3/i;;;;;;;;;1+1
InChIKeyBDIBLLJTHGZCNS-AOZJVWGDSA-Q
MW2464.01 g/mol
LogP27.49
Rot. Bonds32

About CID 159210169

CID 159210169 (PubChem CID 159210169) has the molecular formula C135H181BN12O24S3+3 and a molecular weight of 2464.01 g/mol.

Molecular Properties

Compound NameCID 159210169
PubChem CID159210169
Molecular FormulaC135H181BN12O24S3+3
Molecular Weight2464.01 g/mol
Exact Mass2462.26
IUPAC Name—
SMILESCC1=Nc2cc(C(=O)O)c3c(c2C1(C)C)N=C(C)C3(C)C.CCCC[N+]1=C(/C=C/C=C/C=C2/N(CCC)c3cc(C(=O)O)c4c(c3C2(C)C)N=C(C)C4(C)C)C(C)(C)c2c1cc(OC=O)c1c2N=C(C)C1(C)C.CCCC[N+]1=C(/C=C/C=C/C=C2/N(CCC)c3cc(C(=O)O)c4c(c3C2(C)C)N=CC4(C)C)C(C)(C)c2c1cc(OC=O)c1c2N=C(C)C1(C)C.CCCC[N+]1=C(C)C(C)(C)c2c1cc(C(=O)O)c1c2N=C(C)C1(C)C.COC(C)CC(OC)OC.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.[B].[H][2H]
InChIInChI=1S/C44H54N4O4.C43H52N4O4.C21H28N2O2.C17H20N2O2.C7H16O3.C3H6O3S.B.2O3S.H2/c1-13-15-22-48-30-24-31(52-25-49)37-39(46-27(4)42(37,7)8)36(30)44(11,12)33(48)20-18-16-17-19-32-43(9,10)35-29(47(32)21-14-2)23-28(40(50)51)34-38(35)45-26(3)41(34,5)6;1-12-14-21-47-29-23-30(51-25-48)36-38(45-26(3)41(36,6)7)35(29)43(10,11)32(47)19-17-15-16-18-31-42(8,9)34-28(46(31)20-13-2)22-27(39(49)50)33-37(34)44-24-40(33,4)5;1-8-9-10-23-13(3)21(6,7)17-15(23)11-14(19(24)25)16-18(17)22-12(2)20(16,4)5;1-8-17(5,6)13-11(18-8)7-10(15(20)21)12-14(13)19-9(2)16(12,3)4;1-6(8-2)5-7(9-3)10-4;4-7(5)3-1-2-6-7;;2*1-4(2)3;/h16-20,23-25H,13-15,21-22H2,1-12H3;15-19,22-25H,12-14,20-21H2,1-11H3;11H,8-10H2,1-7H3;7H,1-6H3,(H,20,21);6-7H,5H2,1-4H3;1-3H2;;;;1H/p+3/i;;;;;;;;;1+1
InChIKeyBDIBLLJTHGZCNS-AOZJVWGDSA-Q
XLogP27.49
TPSA477.31 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002464.01
LogP ≤ 527.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 159210169 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159210169?
The IUPAC name of CID 159210169 (CID 159210169) is not available.
What is the SMILES notation for CID 159210169?
The canonical SMILES for CID 159210169 is CC1=Nc2cc(C(=O)O)c3c(c2C1(C)C)N=C(C)C3(C)C.CCCC[N+]1=C(/C=C/C=C/C=C2/N(CCC)c3cc(C(=O)O)c4c(c3C2(C)C)N=C(C)C4(C)C)C(C)(C)c2c1cc(OC=O)c1c2N=C(C)C1(C)C.CCCC[N+]1=C(/C=C/C=C/C=C2/N(CCC)c3cc(C(=O)O)c4c(c3C2(C)C)N=CC4(C)C)C(C)(C)c2c1cc(OC=O)c1c2N=C(C)C1(C)C.CCCC[N+]1=C(C)C(C)(C)c2c1cc(C(=O)O)c1c2N=C(C)C1(C)C.COC(C)CC(OC)OC.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.[B].[H][2H].
What is the InChIKey of CID 159210169?
The InChIKey is BDIBLLJTHGZCNS-AOZJVWGDSA-Q. The full InChI is InChI=1S/C44H54N4O4.C43H52N4O4.C21H28N2O2.C17H20N2O2.C7H16O3.C3H6O3S.B.2O3S.H2/c1-13-15-22-48-30-24-31(52-25-49)37-39(46-27(4)42(37,7)8)36(30)44(11,12)33(48)20-18-16-17-19-32-43(9,10)35-29(47(32)21-14-2)23-28(40(50)51)34-38(35)45-26(3)41(34,5)6;1-12-14-21-47-29-23-30(51-25-48)36-38(45-26(3)41(36,6)7)35(29)43(10,11)32(47)19-17-15-16-18-31-42(8,9)34-28(46(31)20-13-2)22-27(39(49)50)33-37(34)44-24-40(33,4)5;1-8-9-10-23-13(3)21(6,7)17-15(23)11-14(19(24)25)16-18(17)22-12(2)20(16,4)5;1-8-17(5,6)13-11(18-8)7-10(15(20)21)12-14(13)19-9(2)16(12,3)4;1-6(8-2)5-7(9-3)10-4;4-7(5)3-1-2-6-7;;2*1-4(2)3;/h16-20,23-25H,13-15,21-22H2,1-12H3;15-19,22-25H,12-14,20-21H2,1-11H3;11H,8-10H2,1-7H3;7H,1-6H3,(H,20,21);6-7H,5H2,1-4H3;1-3H2;;;;1H/p+3/i;;;;;;;;;1+1.
What are the key properties of CID 159210169?
CID 159210169 has a molecular weight of 2464.01 g/mol, XLogP of 27.49, 32 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159210169 is sourced from PubChem (CID 159210169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).