CID 159306406

C199H115F3Ir6N22O7S-6 — CID 159306406

IUPAC—

SMILESCc1cn2c(n1)c1[c-]cc(C(C)C)nc1c1cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)oc12.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c(n4)c4[c-]cccc4c4ccoc45)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc2c1c1nccn1c1oc(-c3ccc4oc5ccccc5c4c3)cc21.[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ocnc21.[c-]1cccc2c3cc(-n4c5ccccc5c5ccccc54)oc3c3ccnn3c12.[c-]1ncnc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)sc3c3ccnn3c12

InChIInChI=1S/C43H24N3O2.C36H19N4O2.C34H25N4O.C32H17F3N3O.C29H16N5S.C25H14N3O.6Ir/c1-4-13-37-30(10-1)31-11-2-5-14-38(31)46(37)29-9-7-8-26(22-29)27-16-18-33-34(23-27)36-25-41(48-43(36)45-21-20-44-42(33)45)28-17-19-40-35(24-28)32-12-3-6-15-39(32)47-40;1-2-10-26-25(9-1)34-36(41-20-38-34)40-31(19-37-35(26)40)21-13-15-30-27(17-21)23-7-3-5-11-29(23)39(30)22-14-16-33-28(18-22)24-8-4-6-12-32(24)42-33;1-20(2)28-16-15-26-32(36-28)27-18-31(39-34(27)37-19-21(3)35-33(26)37)22-9-8-10-23(17-22)38-29-13-6-4-11-24(29)25-12-5-7-14-30(25)38;33-32(34,35)38-28-8-4-3-6-23(28)26-17-21(13-14-29(26)38)19-9-11-20(12-10-19)27-18-37-30(36-27)24-7-2-1-5-22(24)25-15-16-39-31(25)37;1-2-6-19(7-3-1)33-23-9-5-4-8-20(23)21-14-18(10-11-24(21)33)27-15-22-28-26(16-30-17-31-28)34-25(12-13-32-34)29(22)35-27;1-4-10-20-16(7-1)17-8-2-5-11-21(17)27(20)24-15-19-18-9-3-6-12-22(18)28-23(13-14-26-28)25(19)29-24;;;;;;/h1-17,19-25H;1-9,11-20H;4-14,16-20H,1-3H3;1-6,8-18H;1-15,17H;1-11,13-15H;;;;;;/q6*-1;;;;;;

InChIKeyHVUMMWFRKTUORB-UHFFFAOYSA-N

MW4168.62 g/mol

LogP51.21

Rot. Bonds13

About CID 159306406

CID 159306406 (PubChem CID 159306406) has the molecular formula C199H115F3Ir6N22O7S-6 and a molecular weight of 4168.62 g/mol.

Molecular Properties

Compound Name	CID 159306406
PubChem CID	159306406
Molecular Formula	C199H115F3Ir6N22O7S-6
Molecular Weight	4168.62 g/mol
Exact Mass	4170.68
IUPAC Name	—
SMILES	Cc1cn2c(n1)c1[c-]cc(C(C)C)nc1c1cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)oc12.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c(n4)c4[c-]cccc4c4ccoc45)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc2c1c1nccn1c1oc(-c3ccc4oc5ccccc5c4c3)cc21.[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ocnc21.[c-]1cccc2c3cc(-n4c5ccccc5c5ccccc54)oc3c3ccnn3c12.[c-]1ncnc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)sc3c3ccnn3c12
InChI	InChI=1S/C43H24N3O2.C36H19N4O2.C34H25N4O.C32H17F3N3O.C29H16N5S.C25H14N3O.6Ir/c1-4-13-37-30(10-1)31-11-2-5-14-38(31)46(37)29-9-7-8-26(22-29)27-16-18-33-34(23-27)36-25-41(48-43(36)45-21-20-44-42(33)45)28-17-19-40-35(24-28)32-12-3-6-15-39(32)47-40;1-2-10-26-25(9-1)34-36(41-20-38-34)40-31(19-37-35(26)40)21-13-15-30-27(17-21)23-7-3-5-11-29(23)39(30)22-14-16-33-28(18-22)24-8-4-6-12-32(24)42-33;1-20(2)28-16-15-26-32(36-28)27-18-31(39-34(27)37-19-21(3)35-33(26)37)22-9-8-10-23(17-22)38-29-13-6-4-11-24(29)25-12-5-7-14-30(25)38;33-32(34,35)38-28-8-4-3-6-23(28)26-17-21(13-14-29(26)38)19-9-11-20(12-10-19)27-18-37-30(36-27)24-7-2-1-5-22(24)25-15-16-39-31(25)37;1-2-6-19(7-3-1)33-23-9-5-4-8-20(23)21-14-18(10-11-24(21)33)27-15-22-28-26(16-30-17-31-28)34-25(12-13-32-34)29(22)35-27;1-4-10-20-16(7-1)17-8-2-5-11-21(17)27(20)24-15-19-18-9-3-6-12-22(18)28-23(13-14-26-28)25(19)29-24;;;;;;/h1-17,19-25H;1-9,11-20H;4-14,16-20H,1-3H3;1-6,8-18H;1-15,17H;1-11,13-15H;;;;;;/q6*-1;;;;;;
InChIKey	HVUMMWFRKTUORB-UHFFFAOYSA-N
XLogP	51.21
TPSA	276.92 Å²
H-Bond Donors
H-Bond Acceptors	30
Rotatable Bonds	13
Heavy Atoms	238
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4168.62
LogP ≤ 5	51.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159306406?

The IUPAC name of CID 159306406 (CID 159306406) is not available.

What is the SMILES notation for CID 159306406?

The canonical SMILES for CID 159306406 is Cc1cn2c(n1)c1[c-]cc(C(C)C)nc1c1cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)oc12.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c(n4)c4[c-]cccc4c4ccoc45)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc2c1c1nccn1c1oc(-c3ccc4oc5ccccc5c4c3)cc21.[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ocnc21.[c-]1cccc2c3cc(-n4c5ccccc5c5ccccc54)oc3c3ccnn3c12.[c-]1ncnc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)sc3c3ccnn3c12.

What is the InChIKey of CID 159306406?

The InChIKey is HVUMMWFRKTUORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N3O2.C36H19N4O2.C34H25N4O.C32H17F3N3O.C29H16N5S.C25H14N3O.6Ir/c1-4-13-37-30(10-1)31-11-2-5-14-38(31)46(37)29-9-7-8-26(22-29)27-16-18-33-34(23-27)36-25-41(48-43(36)45-21-20-44-42(33)45)28-17-19-40-35(24-28)32-12-3-6-15-39(32)47-40;1-2-10-26-25(9-1)34-36(41-20-38-34)40-31(19-37-35(26)40)21-13-15-30-27(17-21)23-7-3-5-11-29(23)39(30)22-14-16-33-28(18-22)24-8-4-6-12-32(24)42-33;1-20(2)28-16-15-26-32(36-28)27-18-31(39-34(27)37-19-21(3)35-33(26)37)22-9-8-10-23(17-22)38-29-13-6-4-11-24(29)25-12-5-7-14-30(25)38;33-32(34,35)38-28-8-4-3-6-23(28)26-17-21(13-14-29(26)38)19-9-11-20(12-10-19)27-18-37-30(36-27)24-7-2-1-5-22(24)25-15-16-39-31(25)37;1-2-6-19(7-3-1)33-23-9-5-4-8-20(23)21-14-18(10-11-24(21)33)27-15-22-28-26(16-30-17-31-28)34-25(12-13-32-34)29(22)35-27;1-4-10-20-16(7-1)17-8-2-5-11-21(17)27(20)24-15-19-18-9-3-6-12-22(18)28-23(13-14-26-28)25(19)29-24;;;;;;/h1-17,19-25H;1-9,11-20H;4-14,16-20H,1-3H3;1-6,8-18H;1-15,17H;1-11,13-15H;;;;;;/q6*-1;;;;;;.

What are the key properties of CID 159306406?

CID 159306406 has a molecular weight of 4168.62 g/mol, XLogP of 51.21, 13 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159306406 is sourced from PubChem (CID 159306406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).