CID 157094143

C163H155Ir4N21 — CID 157094143

IUPAC—

SMILESCC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4c(ccn4C)cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4cccnc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ccncc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ncn(C)c4cc3c2n1C.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]

InChIInChI=1S/C31H30N3.2C31H28N3.C30H29N4.4C10H10N2.4Ir/c1-18(2)21-12-9-13-22(19(3)4)28(21)31-32-29-24-11-8-7-10-23(24)25-17-27-20(14-15-33(27)5)16-26(25)30(29)34(31)6;1-18(2)21-13-8-14-22(19(3)4)28(21)31-33-29-24-12-7-6-11-23(24)25-16-20-10-9-15-32-27(20)17-26(25)30(29)34(31)5;1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;1-17(2)19-12-9-13-20(18(3)4)27(19)30-32-28-22-11-8-7-10-21(22)23-14-25-26(33(5)16-31-25)15-24(23)29(28)34(30)6;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h7-10,12-19H,1-6H3;6-11,13-19H,1-5H3;6-9,11-19H,1-5H3;7-10,12-18H,1-6H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3

InChIKeyMRCIRCMBZIUGRT-UHFFFAOYSA-N

MW3177.05 g/mol

LogP39.16

Rot. Bonds16

About CID 157094143

CID 157094143 (PubChem CID 157094143) has the molecular formula C163H155Ir4N21 and a molecular weight of 3177.05 g/mol.

Molecular Properties

Compound Name	CID 157094143
PubChem CID	157094143
Molecular Formula	C163H155Ir4N21
Molecular Weight	3177.05 g/mol
Exact Mass	3178.13
IUPAC Name	—
SMILES	CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4c(ccn4C)cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4cccnc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ccncc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ncn(C)c4cc3c2n1C.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChI	InChI=1S/C31H30N3.2C31H28N3.C30H29N4.4C10H10N2.4Ir/c1-18(2)21-12-9-13-22(19(3)4)28(21)31-32-29-24-11-8-7-10-23(24)25-17-27-20(14-15-33(27)5)16-26(25)30(29)34(31)6;1-18(2)21-13-8-14-22(19(3)4)28(21)31-33-29-24-12-7-6-11-23(24)25-16-20-10-9-15-32-27(20)17-26(25)30(29)34(31)5;1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;1-17(2)19-12-9-13-20(18(3)4)27(19)30-32-28-22-11-8-7-10-21(22)23-14-25-26(33(5)16-31-25)15-24(23)29(28)34(30)6;41-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h7-10,12-19H,1-6H3;6-11,13-19H,1-5H3;6-9,11-19H,1-5H3;7-10,12-18H,1-6H3;42-5,7-9H,1H3;;;;/q4-1;4-2;4*+3
InChIKey	MRCIRCMBZIUGRT-UHFFFAOYSA-N
XLogP	39.16
TPSA	145.73 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds	16
Heavy Atoms	188
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3177.05
LogP ≤ 5	39.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157094143?

The IUPAC name of CID 157094143 (CID 157094143) is not available.

What is the SMILES notation for CID 157094143?

The canonical SMILES for CID 157094143 is CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4c(ccn4C)cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4cccnc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ccncc4cc3c2n1C.CC(C)c1cccc(C(C)C)c1-c1nc2c3[c-]cccc3c3cc4ncn(C)c4cc3c2n1C.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].

What is the InChIKey of CID 157094143?

The InChIKey is MRCIRCMBZIUGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N3.2C31H28N3.C30H29N4.4C10H10N2.4Ir/c1-18(2)21-12-9-13-22(19(3)4)28(21)31-32-29-24-11-8-7-10-23(24)25-17-27-20(14-15-33(27)5)16-26(25)30(29)34(31)6;1-18(2)21-13-8-14-22(19(3)4)28(21)31-33-29-24-12-7-6-11-23(24)25-16-20-10-9-15-32-27(20)17-26(25)30(29)34(31)5;1-18(2)22-11-8-12-23(19(3)4)28(22)31-33-29-25-10-7-6-9-24(25)26-15-20-13-14-32-17-21(20)16-27(26)30(29)34(31)5;1-17(2)19-12-9-13-20(18(3)4)27(19)30-32-28-22-11-8-7-10-21(22)23-14-25-26(33(5)16-31-25)15-24(23)29(28)34(30)6;4*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h7-10,12-19H,1-6H3;6-11,13-19H,1-5H3;6-9,11-19H,1-5H3;7-10,12-18H,1-6H3;4*2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3.

What are the key properties of CID 157094143?

CID 157094143 has a molecular weight of 3177.05 g/mol, XLogP of 39.16, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157094143 is sourced from PubChem (CID 157094143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).