CID 159027190

C192H122Mn4N21O10Si3 — CID 159027190

IUPAC—

SMILESCN1c2ccccc2N2c3c1cc1cccc4c1[n+]3C1(c3ccccc3-c3coc5oc2[n+]1c35)c1oc2ccccc2c1-4.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)c(C)c1.Cn1c(-c2cccc3oc(N(c4ccccc4)c4ccc5occ(-c6[c-]cc7ccccc7c6)c5n4)nc23)[c-]c2ccccc21.[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4ccccc4c4cc5cccc(-c6[c-]cccc6)c5nc43)nc12.[Mn+2].[Mn].[Mn].[Mn].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1

InChIInChI=1S/C43H32N6O2Si.C39H25N4O2Si.C39H24N4O2.C36H20N4O3.C35H21N3OSi.4Mn/c1-28-25-29(2)47(26-28)37-27-50-41-39(37)45-43(51-41)48(30-15-7-4-8-16-30)42-44-38-36(46(42)3)24-23-34-33-21-13-14-22-35(33)49(40(34)38)52(31-17-9-5-10-18-31)32-19-11-6-12-20-32;1-3-14-27(15-4-1)46(28-16-5-2-6-17-28)35-23-12-22-33-37(35)42-39(45-33)43-31-20-7-8-21-32(31)44-34-25-26-13-11-18-29(36(26)41-38(34)43)30-19-9-10-24-40-30;1-42-32-16-8-7-12-28(32)23-33(42)30-15-9-17-35-37(30)41-39(45-35)43(29-13-3-2-4-14-29)36-21-20-34-38(40-36)31(24-44-34)27-19-18-25-10-5-6-11-26(25)22-27;1-37-25-14-5-6-15-26(25)38-33-27(37)17-19-9-8-12-22-29-21-11-3-7-16-28(21)42-32(29)36(39(33)30(19)22)24-13-4-2-10-20(24)23-18-41-34-31(23)40(36)35(38)43-34;40-34(23-12-5-2-6-13-23)28-21-39-30-18-19-31(36-33(28)30)38-29-17-8-7-15-26(29)27-20-24-14-9-16-25(32(24)37-35(27)38)22-10-3-1-4-11-22;;;;/h4-25,27H,1-3H3;1-25H;2-18,20-22,24H,1H3;2-18H,1H3;1-10,12-21,40H;;;;/q-1;;-2;+2;-1;;;;+2

InChIKeyUMVLZLBUCXIYLH-UHFFFAOYSA-N

MW3187.23 g/mol

LogP41.32

Rot. Bonds21

About CID 159027190

CID 159027190 (PubChem CID 159027190) has the molecular formula C192H122Mn4N21O10Si3 and a molecular weight of 3187.23 g/mol.

Molecular Properties

Compound Name	CID 159027190
PubChem CID	159027190
Molecular Formula	C192H122Mn4N21O10Si3
Molecular Weight	3187.23 g/mol
Exact Mass	3184.65
IUPAC Name	—
SMILES	CN1c2ccccc2N2c3c1cc1cccc4c1[n+]3C1(c3ccccc3-c3coc5oc2[n+]1c35)c1oc2ccccc2c1-4.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)c(C)c1.Cn1c(-c2cccc3oc(N(c4ccccc4)c4ccc5occ(-c6[c-]cc7ccccc7c6)c5n4)nc23)[c-]c2ccccc21.[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4ccccc4c4cc5cccc(-c6[c-]cccc6)c5nc43)nc12.[Mn+2].[Mn].[Mn].[Mn].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChI	InChI=1S/C43H32N6O2Si.C39H25N4O2Si.C39H24N4O2.C36H20N4O3.C35H21N3OSi.4Mn/c1-28-25-29(2)47(26-28)37-27-50-41-39(37)45-43(51-41)48(30-15-7-4-8-16-30)42-44-38-36(46(42)3)24-23-34-33-21-13-14-22-35(33)49(40(34)38)52(31-17-9-5-10-18-31)32-19-11-6-12-20-32;1-3-14-27(15-4-1)46(28-16-5-2-6-17-28)35-23-12-22-33-37(35)42-39(45-33)43-31-20-7-8-21-32(31)44-34-25-26-13-11-18-29(36(26)41-38(34)43)30-19-9-10-24-40-30;1-42-32-16-8-7-12-28(32)23-33(42)30-15-9-17-35-37(30)41-39(45-35)43(29-13-3-2-4-14-29)36-21-20-34-38(40-36)31(24-44-34)27-19-18-25-10-5-6-11-26(25)22-27;1-37-25-14-5-6-15-26(25)38-33-27(37)17-19-9-8-12-22-29-21-11-3-7-16-28(21)42-32(29)36(39(33)30(19)22)24-13-4-2-10-20(24)23-18-41-34-31(23)40(36)35(38)43-34;40-34(23-12-5-2-6-13-23)28-21-39-30-18-19-31(36-33(28)30)38-29-17-8-7-15-26(29)27-20-24-14-9-16-25(32(24)37-35(27)38)22-10-3-1-4-11-22;;;;/h4-25,27H,1-3H3;1-25H;2-18,20-22,24H,1H3;2-18H,1H3;1-10,12-21,40H;;;;/q-1;;-2;+2;-1;;;;+2
InChIKey	UMVLZLBUCXIYLH-UHFFFAOYSA-N
XLogP	41.32
TPSA	292.11 Å²
H-Bond Donors
H-Bond Acceptors	29
Rotatable Bonds	21
Heavy Atoms	230
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3187.23
LogP ≤ 5	41.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159027190?

The IUPAC name of CID 159027190 (CID 159027190) is not available.

What is the SMILES notation for CID 159027190?

The canonical SMILES for CID 159027190 is CN1c2ccccc2N2c3c1cc1cccc4c1[n+]3C1(c3ccccc3-c3coc5oc2[n+]1c35)c1oc2ccccc2c1-4.Cc1[c-]n(-c2coc3oc(N(c4ccccc4)c4nc5c(ccc6c7ccccc7n([Si](c7ccccc7)c7ccccc7)c65)n4C)nc23)c(C)c1.Cn1c(-c2cccc3oc(N(c4ccccc4)c4ccc5occ(-c6[c-]cc7ccccc7c6)c5n4)nc23)[c-]c2ccccc21.[H]/[Si]=C(\c1ccccc1)c1coc2ccc(-n3c4ccccc4c4cc5cccc(-c6[c-]cccc6)c5nc43)nc12.[Mn+2].[Mn].[Mn].[Mn].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1.

What is the InChIKey of CID 159027190?

The InChIKey is UMVLZLBUCXIYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N6O2Si.C39H25N4O2Si.C39H24N4O2.C36H20N4O3.C35H21N3OSi.4Mn/c1-28-25-29(2)47(26-28)37-27-50-41-39(37)45-43(51-41)48(30-15-7-4-8-16-30)42-44-38-36(46(42)3)24-23-34-33-21-13-14-22-35(33)49(40(34)38)52(31-17-9-5-10-18-31)32-19-11-6-12-20-32;1-3-14-27(15-4-1)46(28-16-5-2-6-17-28)35-23-12-22-33-37(35)42-39(45-33)43-31-20-7-8-21-32(31)44-34-25-26-13-11-18-29(36(26)41-38(34)43)30-19-9-10-24-40-30;1-42-32-16-8-7-12-28(32)23-33(42)30-15-9-17-35-37(30)41-39(45-35)43(29-13-3-2-4-14-29)36-21-20-34-38(40-36)31(24-44-34)27-19-18-25-10-5-6-11-26(25)22-27;1-37-25-14-5-6-15-26(25)38-33-27(37)17-19-9-8-12-22-29-21-11-3-7-16-28(21)42-32(29)36(39(33)30(19)22)24-13-4-2-10-20(24)23-18-41-34-31(23)40(36)35(38)43-34;40-34(23-12-5-2-6-13-23)28-21-39-30-18-19-31(36-33(28)30)38-29-17-8-7-15-26(29)27-20-24-14-9-16-25(32(24)37-35(27)38)22-10-3-1-4-11-22;;;;/h4-25,27H,1-3H3;1-25H;2-18,20-22,24H,1H3;2-18H,1H3;1-10,12-21,40H;;;;/q-1;;-2;+2;-1;;;;+2.

What are the key properties of CID 159027190?

CID 159027190 has a molecular weight of 3187.23 g/mol, XLogP of 41.32, 21 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159027190 is sourced from PubChem (CID 159027190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).