CID 157414648

C191H122N21O10Si3Zn5-2 — CID 157414648

IUPAC—

SMILESCN1c2ccccc2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2nc3c(-c4[c-]oc5ccccc45)cccc3cc21.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.[Zn+2].[Zn+2].[Zn].[Zn].[Zn].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1

InChIInChI=1S/C43H32N6O2Si.C39H25N4O2Si.C39H24N4O2.C35H20N4O3.C35H21N3OSi.5Zn/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;1-38-27-15-6-7-16-28(27)39(35-37-32-25(19-41-34(32)42-35)21-10-3-2-4-11-21)33-29(38)18-22-12-9-14-24(31(22)36-33)26-20-40-30-17-8-5-13-23(26)30;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;2-10,12-19H,1H3;1-10,12-21,40H;;;;;/q-1;;2*-2;-1;;;;2*+2

InChIKeyTZZWGINAHSZHRX-UHFFFAOYSA-N

MW3282.42 g/mol

LogP42.89

Rot. Bonds24

About CID 157414648

CID 157414648 (PubChem CID 157414648) has the molecular formula C191H122N21O10Si3Zn5-2 and a molecular weight of 3282.42 g/mol.

Molecular Properties

Compound Name	CID 157414648
PubChem CID	157414648
Molecular Formula	C191H122N21O10Si3Zn5-2
Molecular Weight	3282.42 g/mol
Exact Mass	3272.55
IUPAC Name	—
SMILES	CN1c2ccccc2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2nc3c(-c4[c-]oc5ccccc45)cccc3cc21.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.[Zn+2].[Zn+2].[Zn].[Zn].[Zn].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1
InChI	InChI=1S/C43H32N6O2Si.C39H25N4O2Si.C39H24N4O2.C35H20N4O3.C35H21N3OSi.5Zn/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;1-38-27-15-6-7-16-28(27)39(35-37-32-25(19-41-34(32)42-35)21-10-3-2-4-11-21)33-29(38)18-22-12-9-14-24(31(22)36-33)26-20-40-30-17-8-5-13-23(26)30;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;2-10,12-19H,1H3;1-10,12-21,40H;;;;;/q-1;;2-2;-1;;;;2+2
InChIKey	TZZWGINAHSZHRX-UHFFFAOYSA-N
XLogP	42.89
TPSA	310.13 Å²
H-Bond Donors
H-Bond Acceptors	31
Rotatable Bonds	24
Heavy Atoms	230
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3282.42
LogP ≤ 5	42.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157414648?

The IUPAC name of CID 157414648 (CID 157414648) is not available.

What is the SMILES notation for CID 157414648?

The canonical SMILES for CID 157414648 is CN1c2ccccc2N(c2nc3c(-c4[c-]cccc4)coc3o2)c2nc3c(-c4[c-]oc5ccccc45)cccc3cc21.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.[Zn+2].[Zn+2].[Zn].[Zn].[Zn].c1ccc([Si](c2ccccc2)c2cccc3oc(N4c5ccccc5Oc5cc6cccc(-c7ccccn7)c6nc54)nc23)cc1.

What is the InChIKey of CID 157414648?

The InChIKey is TZZWGINAHSZHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N6O2Si.C39H25N4O2Si.C39H24N4O2.C35H20N4O3.C35H21N3OSi.5Zn/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;1-38-27-15-6-7-16-28(27)39(35-37-32-25(19-41-34(32)42-35)21-10-3-2-4-11-21)33-29(38)18-22-12-9-14-24(31(22)36-33)26-20-40-30-17-8-5-13-23(26)30;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;2-10,12-19H,1H3;1-10,12-21,40H;;;;;/q-1;;2*-2;-1;;;;2*+2.

What are the key properties of CID 157414648?

CID 157414648 has a molecular weight of 3282.42 g/mol, XLogP of 42.89, 24 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157414648 is sourced from PubChem (CID 157414648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).