CID 157352233

C142H107Ir4N25OP2S-4 — CID 157352233

IUPAC—
SMILESCC([S-])C1CCCc2cc3c4ccccc4n(-c4[c-]c5c(-c6ccccn6)cccc5o4)c3nc21.CN1CCN(c2ccccn2)c2[c-]c3n(c21)N(C)CCN3c1ccc2cccc(-c3cc4ccccc4cn3)c2n1.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4ncc5ccccc54)c4ccccc4-6)[c-]c32)nc2ccccc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C41H26N6P.C38H28N8P.C33H29N8.C30H24N3OS.4Ir/c1-45-36-17-9-6-14-33(36)43-41(45)48-21-20-25-18-19-27(22-37(25)48)46-35-16-8-5-12-29(35)32-23-31-28-11-3-4-13-30(28)39(38(31)44-40(32)46)47-34-15-7-2-10-26(34)24-42-47;1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-37-16-18-39(29-12-5-6-15-34-29)28-21-31-40(19-17-38(2)41(31)33(28)37)30-14-13-23-10-7-11-26(32(23)36-30)27-20-24-8-3-4-9-25(24)22-35-27;1-18(35)20-10-6-8-19-16-24-22-9-2-3-13-26(22)33(30(24)32-29(19)20)28-17-23-21(11-7-14-27(23)34-28)25-12-4-5-15-31-25;;;;/h2-21,23-24,39H,1H3;3-24H,1-2H3;3-15,20,22H,16-19H2,1-2H3;2-5,7,9,11-16,18,20,35H,6,8,10H2,1H3;;;;/q4*-1;;;;
InChIKeyIZGCCYMQZPFSIY-UHFFFAOYSA-N
MW3042.47 g/mol
LogP29.68
Rot. Bonds14

About CID 157352233

CID 157352233 (PubChem CID 157352233) has the molecular formula C142H107Ir4N25OP2S-4 and a molecular weight of 3042.47 g/mol.

Molecular Properties

Compound NameCID 157352233
PubChem CID157352233
Molecular FormulaC142H107Ir4N25OP2S-4
Molecular Weight3042.47 g/mol
Exact Mass3043.68
IUPAC Name—
SMILESCC([S-])C1CCCc2cc3c4ccccc4n(-c4[c-]c5c(-c6ccccn6)cccc5o4)c3nc21.CN1CCN(c2ccccn2)c2[c-]c3n(c21)N(C)CCN3c1ccc2cccc(-c3cc4ccccc4cn3)c2n1.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4ncc5ccccc54)c4ccccc4-6)[c-]c32)nc2ccccc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C41H26N6P.C38H28N8P.C33H29N8.C30H24N3OS.4Ir/c1-45-36-17-9-6-14-33(36)43-41(45)48-21-20-25-18-19-27(22-37(25)48)46-35-16-8-5-12-29(35)32-23-31-28-11-3-4-13-30(28)39(38(31)44-40(32)46)47-34-15-7-2-10-26(34)24-42-47;1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-37-16-18-39(29-12-5-6-15-34-29)28-21-31-40(19-17-38(2)41(31)33(28)37)30-14-13-23-10-7-11-26(32(23)36-30)27-20-24-8-3-4-9-25(24)22-35-27;1-18(35)20-10-6-8-19-16-24-22-9-2-3-13-26(22)33(30(24)32-29(19)20)28-17-23-21(11-7-14-27(23)34-28)25-12-4-5-15-31-25;;;;/h2-21,23-24,39H,1H3;3-24H,1-2H3;3-15,20,22H,16-19H2,1-2H3;2-5,7,9,11-16,18,20,35H,6,8,10H2,1H3;;;;/q4*-1;;;;
InChIKeyIZGCCYMQZPFSIY-UHFFFAOYSA-N
XLogP29.68
TPSA208.71 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003042.47
LogP ≤ 529.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157352233?
The IUPAC name of CID 157352233 (CID 157352233) is not available.
What is the SMILES notation for CID 157352233?
The canonical SMILES for CID 157352233 is CC([S-])C1CCCc2cc3c4ccccc4n(-c4[c-]c5c(-c6ccccn6)cccc5o4)c3nc21.CN1CCN(c2ccccn2)c2[c-]c3n(c21)N(C)CCN3c1ccc2cccc(-c3cc4ccccc4cn3)c2n1.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4ncc5ccccc54)c4ccccc4-6)[c-]c32)nc2ccccc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([PH+](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 157352233?
The InChIKey is IZGCCYMQZPFSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N6P.C38H28N8P.C33H29N8.C30H24N3OS.4Ir/c1-45-36-17-9-6-14-33(36)43-41(45)48-21-20-25-18-19-27(22-37(25)48)46-35-16-8-5-12-29(35)32-23-31-28-11-3-4-13-30(28)39(38(31)44-40(32)46)47-34-15-7-2-10-26(34)24-42-47;1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;1-37-16-18-39(29-12-5-6-15-34-29)28-21-31-40(19-17-38(2)41(31)33(28)37)30-14-13-23-10-7-11-26(32(23)36-30)27-20-24-8-3-4-9-25(24)22-35-27;1-18(35)20-10-6-8-19-16-24-22-9-2-3-13-26(22)33(30(24)32-29(19)20)28-17-23-21(11-7-14-27(23)34-28)25-12-4-5-15-31-25;;;;/h2-21,23-24,39H,1H3;3-24H,1-2H3;3-15,20,22H,16-19H2,1-2H3;2-5,7,9,11-16,18,20,35H,6,8,10H2,1H3;;;;/q4*-1;;;;.
What are the key properties of CID 157352233?
CID 157352233 has a molecular weight of 3042.47 g/mol, XLogP of 29.68, 14 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157352233 is sourced from PubChem (CID 157352233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).