CID 158506654

C228H227BiN12O6PS2V — CID 158506654

IUPAC—
SMILESC.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[2H]P.[BiH2].[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.[V].c1ccc(C(Cc2ccc(-c3ccc(CC(c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C52H40N2.C40H34.C36H44.C30H35N3O.C26H26N2O2S.C23H21N3O.C20H18N2O2S.CH4.Bi.H3P.V.2H/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;;;;;;/h1-40H;1-28,39-40H,29-30H2;13-20H,1-12H3;9-10,15-18H,11-14H2,1-7H3;5-8,13-14H,9-12H2,1-4H3;7-8,11-14H,3-6,9-10H2,1H3;5-12H,3-4H2,1-2H3;1H4;;1H3;;;/b23-21+,24-22+;;;10-9+,25-21-;;8-7+,22-20-;;;;;;;/i;;;;;;;;;1D;;;
InChIKeySDUMFPZCFICBAL-DHYIGNKFSA-N
MW3587.44 g/mol
LogP58.92
Rot. Bonds29

About CID 158506654

CID 158506654 (PubChem CID 158506654) has the molecular formula C228H227BiN12O6PS2V and a molecular weight of 3587.44 g/mol.

Molecular Properties

Compound NameCID 158506654
PubChem CID158506654
Molecular FormulaC228H227BiN12O6PS2V
Molecular Weight3587.44 g/mol
Exact Mass3584.63
IUPAC Name—
SMILESC.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[2H]P.[BiH2].[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.[V].c1ccc(C(Cc2ccc(-c3ccc(CC(c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C52H40N2.C40H34.C36H44.C30H35N3O.C26H26N2O2S.C23H21N3O.C20H18N2O2S.CH4.Bi.H3P.V.2H/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;;;;;;/h1-40H;1-28,39-40H,29-30H2;13-20H,1-12H3;9-10,15-18H,11-14H2,1-7H3;5-8,13-14H,9-12H2,1-4H3;7-8,11-14H,3-6,9-10H2,1H3;5-12H,3-4H2,1-2H3;1H4;;1H3;;;/b23-21+,24-22+;;;10-9+,25-21-;;8-7+,22-20-;;;;;;;/i;;;;;;;;;1D;;;
InChIKeySDUMFPZCFICBAL-DHYIGNKFSA-N
XLogP58.92
TPSA180.40 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003587.44
LogP ≤ 558.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158506654?
The IUPAC name of CID 158506654 (CID 158506654) is not available.
What is the SMILES notation for CID 158506654?
The canonical SMILES for CID 158506654 is C.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.[2H]P.[BiH2].[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.[V].c1ccc(C(Cc2ccc(-c3ccc(CC(c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc2)cc1.
What is the InChIKey of CID 158506654?
The InChIKey is SDUMFPZCFICBAL-DHYIGNKFSA-N. The full InChI is InChI=1S/C52H40N2.C40H34.C36H44.C30H35N3O.C26H26N2O2S.C23H21N3O.C20H18N2O2S.CH4.Bi.H3P.V.2H/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;;;;;;/h1-40H;1-28,39-40H,29-30H2;13-20H,1-12H3;9-10,15-18H,11-14H2,1-7H3;5-8,13-14H,9-12H2,1-4H3;7-8,11-14H,3-6,9-10H2,1H3;5-12H,3-4H2,1-2H3;1H4;;1H3;;;/b23-21+,24-22+;;;10-9+,25-21-;;8-7+,22-20-;;;;;;;/i;;;;;;;;;1D;;;.
What are the key properties of CID 158506654?
CID 158506654 has a molecular weight of 3587.44 g/mol, XLogP of 58.92, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158506654 is sourced from PubChem (CID 158506654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).