CID 162083046

C228H225BiN12O6PS2V — CID 162083046

IUPAC—
SMILESC.C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(CC(c3ccccc3)c3ccccc3)cc2)cc1.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]
InChIInChI=1S/C52H40N2.C40H32.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;1-29,40H,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;;;
InChIKeyZZFLZKXMVKTZJH-DHYIGNKFSA-N
MW3585.42 g/mol
LogP59.13
Rot. Bonds28

About CID 162083046

CID 162083046 (PubChem CID 162083046) has the molecular formula C228H225BiN12O6PS2V and a molecular weight of 3585.42 g/mol.

Molecular Properties

Compound NameCID 162083046
PubChem CID162083046
Molecular FormulaC228H225BiN12O6PS2V
Molecular Weight3585.42 g/mol
Exact Mass3582.62
IUPAC Name—
SMILESC.C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(CC(c3ccccc3)c3ccccc3)cc2)cc1.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]
InChIInChI=1S/C52H40N2.C40H32.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;1-29,40H,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;;;
InChIKeyZZFLZKXMVKTZJH-DHYIGNKFSA-N
XLogP59.13
TPSA180.40 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003585.42
LogP ≤ 559.13
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 162083046?
The IUPAC name of CID 162083046 (CID 162083046) is not available.
What is the SMILES notation for CID 162083046?
The canonical SMILES for CID 162083046 is C.C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(CC(c3ccccc3)c3ccccc3)cc2)cc1.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].
What is the InChIKey of CID 162083046?
The InChIKey is ZZFLZKXMVKTZJH-DHYIGNKFSA-N. The full InChI is InChI=1S/C52H40N2.C40H32.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;1-29,40H,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 162083046?
CID 162083046 has a molecular weight of 3585.42 g/mol, XLogP of 59.13, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162083046 is sourced from PubChem (CID 162083046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).