CID 157101269

C184H118Ir6N22S5-6 — CID 157101269

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cc4c5ccc[c-]c5c5nccn5c4s3)ccc21.CCn1c2ccccc2c2cc(Cc3c[c-]c4c(c3)c3sc(C)cc3n3ccnc43)ccc21.Cc1cc2c3ccc[c-]c3c3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)n3c2s1.Cc1nc2c3c([c-]cc4ccccc43)c3ncc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3c2s1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(Cn2c3ccccc3c3ccccc32)cc2c1c1nccn1c1c2ncn1-c1ccccc1.[c-]1cccc2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C37H23N4S.C35H21N4S.C31H20N5.C29H22N3S.C27H18N3S.C25H14N3S.6Ir/c1-23-19-31-27-11-2-3-13-29(27)36-39-22-34(41(36)37(31)42-23)26-10-8-9-24(20-26)25-16-17-33-30(21-25)28-12-4-5-14-32(28)40(33)35-15-6-7-18-38-35;1-21-37-33-32-25-12-3-2-9-22(25)17-18-28(32)34-36-20-31(39(34)35(33)40-21)23-10-8-11-24(19-23)38-29-15-6-4-13-26(29)27-14-5-7-16-30(27)38;1-2-8-22(9-3-1)36-20-33-29-26-18-21(14-15-25(26)30-32-16-17-34(30)31(29)36)19-35-27-12-6-4-10-23(27)24-11-5-7-13-28(24)35;1-3-31-25-7-5-4-6-21(25)23-16-20(9-11-26(23)31)15-19-8-10-22-24(17-19)28-27(14-18(2)33-28)32-13-12-30-29(22)32;1-2-29-23-10-6-5-8-19(23)21-15-17(11-12-24(21)29)25-16-22-18-7-3-4-9-20(18)26-28-13-14-30(26)27(22)31-25;1-2-10-19-16(7-1)20-15-23(29-25(20)27-14-13-26-24(19)27)28-21-11-5-3-8-17(21)18-9-4-6-12-22(18)28;;;;;;/h2-12,14-22H,1H3;2-17,19-20H,1H3;1-14,16-18,20H,19H2;4-9,11-14,16-17H,3,15H2,1-2H3;3-8,10-16H,2H2,1H3;1-9,11-15H;;;;;;/q6*-1;;;;;;
InChIKeyRFZOJRDSAYSNNU-UHFFFAOYSA-N
MW3950.76 g/mol
LogP46.95
Rot. Bonds14

About CID 157101269

CID 157101269 (PubChem CID 157101269) has the molecular formula C184H118Ir6N22S5-6 and a molecular weight of 3950.76 g/mol.

Molecular Properties

Compound NameCID 157101269
PubChem CID157101269
Molecular FormulaC184H118Ir6N22S5-6
Molecular Weight3950.76 g/mol
Exact Mass3952.63
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cc4c5ccc[c-]c5c5nccn5c4s3)ccc21.CCn1c2ccccc2c2cc(Cc3c[c-]c4c(c3)c3sc(C)cc3n3ccnc43)ccc21.Cc1cc2c3ccc[c-]c3c3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)n3c2s1.Cc1nc2c3c([c-]cc4ccccc43)c3ncc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3c2s1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(Cn2c3ccccc3c3ccccc32)cc2c1c1nccn1c1c2ncn1-c1ccccc1.[c-]1cccc2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C37H23N4S.C35H21N4S.C31H20N5.C29H22N3S.C27H18N3S.C25H14N3S.6Ir/c1-23-19-31-27-11-2-3-13-29(27)36-39-22-34(41(36)37(31)42-23)26-10-8-9-24(20-26)25-16-17-33-30(21-25)28-12-4-5-14-32(28)40(33)35-15-6-7-18-38-35;1-21-37-33-32-25-12-3-2-9-22(25)17-18-28(32)34-36-20-31(39(34)35(33)40-21)23-10-8-11-24(19-23)38-29-15-6-4-13-26(29)27-14-5-7-16-30(27)38;1-2-8-22(9-3-1)36-20-33-29-26-18-21(14-15-25(26)30-32-16-17-34(30)31(29)36)19-35-27-12-6-4-10-23(27)24-11-5-7-13-28(24)35;1-3-31-25-7-5-4-6-21(25)23-16-20(9-11-26(23)31)15-19-8-10-22-24(17-19)28-27(14-18(2)33-28)32-13-12-30-29(22)32;1-2-29-23-10-6-5-8-19(23)21-15-17(11-12-24(21)29)25-16-22-18-7-3-4-9-20(18)26-28-13-14-30(26)27(22)31-25;1-2-10-19-16(7-1)20-15-23(29-25(20)27-14-13-26-24(19)27)28-21-11-5-3-8-17(21)18-9-4-6-12-22(18)28;;;;;;/h2-12,14-22H,1H3;2-17,19-20H,1H3;1-14,16-18,20H,19H2;4-9,11-14,16-17H,3,15H2,1-2H3;3-8,10-16H,2H2,1H3;1-9,11-15H;;;;;;/q6*-1;;;;;;
InChIKeyRFZOJRDSAYSNNU-UHFFFAOYSA-N
XLogP46.95
TPSA176.98 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003950.76
LogP ≤ 546.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157101269?
The IUPAC name of CID 157101269 (CID 157101269) is not available.
What is the SMILES notation for CID 157101269?
The canonical SMILES for CID 157101269 is CCn1c2ccccc2c2cc(-c3cc4c5ccc[c-]c5c5nccn5c4s3)ccc21.CCn1c2ccccc2c2cc(Cc3c[c-]c4c(c3)c3sc(C)cc3n3ccnc43)ccc21.Cc1cc2c3ccc[c-]c3c3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)n3c2s1.Cc1nc2c3c([c-]cc4ccccc43)c3ncc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3c2s1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(Cn2c3ccccc3c3ccccc32)cc2c1c1nccn1c1c2ncn1-c1ccccc1.[c-]1cccc2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of CID 157101269?
The InChIKey is RFZOJRDSAYSNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N4S.C35H21N4S.C31H20N5.C29H22N3S.C27H18N3S.C25H14N3S.6Ir/c1-23-19-31-27-11-2-3-13-29(27)36-39-22-34(41(36)37(31)42-23)26-10-8-9-24(20-26)25-16-17-33-30(21-25)28-12-4-5-14-32(28)40(33)35-15-6-7-18-38-35;1-21-37-33-32-25-12-3-2-9-22(25)17-18-28(32)34-36-20-31(39(34)35(33)40-21)23-10-8-11-24(19-23)38-29-15-6-4-13-26(29)27-14-5-7-16-30(27)38;1-2-8-22(9-3-1)36-20-33-29-26-18-21(14-15-25(26)30-32-16-17-34(30)31(29)36)19-35-27-12-6-4-10-23(27)24-11-5-7-13-28(24)35;1-3-31-25-7-5-4-6-21(25)23-16-20(9-11-26(23)31)15-19-8-10-22-24(17-19)28-27(14-18(2)33-28)32-13-12-30-29(22)32;1-2-29-23-10-6-5-8-19(23)21-15-17(11-12-24(21)29)25-16-22-18-7-3-4-9-20(18)26-28-13-14-30(26)27(22)31-25;1-2-10-19-16(7-1)20-15-23(29-25(20)27-14-13-26-24(19)27)28-21-11-5-3-8-17(21)18-9-4-6-12-22(18)28;;;;;;/h2-12,14-22H,1H3;2-17,19-20H,1H3;1-14,16-18,20H,19H2;4-9,11-14,16-17H,3,15H2,1-2H3;3-8,10-16H,2H2,1H3;1-9,11-15H;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 157101269?
CID 157101269 has a molecular weight of 3950.76 g/mol, XLogP of 46.95, 14 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157101269 is sourced from PubChem (CID 157101269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).