CID 59359019

C35H21IrN4S- — CID 59359019

IUPAC—
SMILESCc1nc2c3c([c-]cc4ccccc43)c3ncc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3c2s1.[Ir]
InChIInChI=1S/C35H21N4S.Ir/c1-21-37-33-32-25-12-3-2-9-22(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;/h2-17,19-20H,1H3;/q-1;
InChIKeyIZSTXYUHUMLYJF-UHFFFAOYSA-N
MW721.87 g/mol
LogP9.12
Rot. Bonds2

About CID 59359019

CID 59359019 (PubChem CID 59359019) has the molecular formula C35H21IrN4S- and a molecular weight of 721.87 g/mol.

Molecular Properties

Compound NameCID 59359019
PubChem CID59359019
Molecular FormulaC35H21IrN4S-
Molecular Weight721.87 g/mol
Exact Mass722.11
IUPAC Name—
SMILESCc1nc2c3c([c-]cc4ccccc43)c3ncc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3c2s1.[Ir]
InChIInChI=1S/C35H21N4S.Ir/c1-21-37-33-32-25-12-3-2-9-22(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;/h2-17,19-20H,1H3;/q-1;
InChIKeyIZSTXYUHUMLYJF-UHFFFAOYSA-N
XLogP9.12
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.87
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

15-(3-carbazol-9-ylphenyl)-4,8-dimethyl-3,9-dithia-1,13-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene
CID 59358364
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 23386664
20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432112
CID 59359158
CID 59359158
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
26-(3-pyridin-3-ylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432851
2-(3-carbazol-9-ylphenyl)-9-phenylpyrimido[4,5-b]indole
CID 118232303
3-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]imidazo[1,2-f]phenanthridine
CID 170530717
9-[3-[4-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041263
4-(4-carbazol-9-ylphenyl)-15-methyl-9-oxa-3-thia-1,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene
CID 59358582
9-[3-[3-[5-[3-(3-carbazol-9-ylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]carbazole
CID 122622889
9-[3-[3-(3-carbazol-9-ylphenyl)-5-methylphenyl]phenyl]carbazole
CID 59841971

Frequently Asked Questions

What is the IUPAC name of CID 59359019?
The IUPAC name of CID 59359019 (CID 59359019) is not available.
What is the SMILES notation for CID 59359019?
The canonical SMILES for CID 59359019 is Cc1nc2c3c([c-]cc4ccccc43)c3ncc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)n3c2s1.[Ir].
What is the InChIKey of CID 59359019?
The InChIKey is IZSTXYUHUMLYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N4S.Ir/c1-21-37-33-32-25-12-3-2-9-22(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;/h2-17,19-20H,1H3;/q-1;.
What are the key properties of CID 59359019?
CID 59359019 has a molecular weight of 721.87 g/mol, XLogP of 9.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359019 is sourced from PubChem (CID 59359019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).