CID 161022211

C40H26BN4Pt — CID 161022211

IUPAC—
SMILES[B].[Pt+2].[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C40H26N4.B.Pt/c1-3-19-39-35(15-1)36-16-2-4-20-40(36)44(39)32-23-21-31(22-24-32)43(33-13-9-11-29(27-33)37-17-5-7-25-41-37)34-14-10-12-30(28-34)38-18-6-8-26-42-38;;/h1-26H;;/q-2;;+2
InChIKeyMXMPHMULHCVMQK-UHFFFAOYSA-N
MW768.57 g/mol
LogP9.59
Rot. Bonds6

About CID 161022211

CID 161022211 (PubChem CID 161022211) has the molecular formula C40H26BN4Pt and a molecular weight of 768.57 g/mol.

Molecular Properties

Compound NameCID 161022211
PubChem CID161022211
Molecular FormulaC40H26BN4Pt
Molecular Weight768.57 g/mol
Exact Mass768.19
IUPAC Name—
SMILES[B].[Pt+2].[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C40H26N4.B.Pt/c1-3-19-39-35(15-1)36-16-2-4-20-40(36)44(39)32-23-21-31(22-24-32)43(33-13-9-11-29(27-33)37-17-5-7-25-41-37)34-14-10-12-30(28-34)38-18-6-8-26-42-38;;/h1-26H;;/q-2;;+2
InChIKeyMXMPHMULHCVMQK-UHFFFAOYSA-N
XLogP9.59
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.57
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-phenyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)indolo[3,2-b]quinolin-7-amine;N-[4-(10-phenylindolo[3,2-b]quinolin-7-yl)phenyl]-3-pyridin-2-yl-N-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;bis(platinum(2+))
CID 161260973
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;iridium;2-phenylpyridine
CID 161358611
[4-[bis(3-pyridin-2-ylbenzene-2-id-1-yl)amino]phenyl]-triphenylazanium;N-(4-carbazol-9-ylphenyl)-3-pyridin-2-yl-N-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;3,5-ditert-butyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)aniline;N,3-diphenyl-N-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)-5-pyridin-2-ylbenzene-6-id-1-amine;hexakis(platinum(2+));2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)benzene-2-id-1-yl]oxypyridine;2,4,6-trimethyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)aniline
CID 158436843
9-(4-fluorophenyl)-3-pyridin-2-yl-4H-carbazol-4-ide
CID 102146477
N-[3-(1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)benzene-2-id-1-yl]-2,6-dimethyl-N-(3-pyridin-2-ylbenzene-2-id-1-yl)aniline;platinum(2+)
CID 168733853
N-(4-carbazol-9-ylphenyl)-N-phenyl-9,10-bis(3-pyridin-2-ylphenyl)anthracen-2-amine
CID 59211181
13,13-dimethyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine;tris(platinum(2+));8,8,14,14-tetramethyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine;8,8,14,14-tetramethyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 158597154
N-(4-carbazol-9-ylphenyl)-N-phenyl-9,10-bis(2-pyridin-2-ylphenyl)anthracen-2-amine
CID 59211049
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
tris(iridium(3+));tris(2-phenylpyridine);hexakis(9-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]carbazole)
CID 162273497
methane;N-(2-phenylphenyl)-3-pyridin-2-yl-N-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)
CID 158290234
iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489

Frequently Asked Questions

What is the IUPAC name of CID 161022211?
The IUPAC name of CID 161022211 (CID 161022211) is not available.
What is the SMILES notation for CID 161022211?
The canonical SMILES for CID 161022211 is [B].[Pt+2].[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of CID 161022211?
The InChIKey is MXMPHMULHCVMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4.B.Pt/c1-3-19-39-35(15-1)36-16-2-4-20-40(36)44(39)32-23-21-31(22-24-32)43(33-13-9-11-29(27-33)37-17-5-7-25-41-37)34-14-10-12-30(28-34)38-18-6-8-26-42-38;;/h1-26H;;/q-2;;+2.
What are the key properties of CID 161022211?
CID 161022211 has a molecular weight of 768.57 g/mol, XLogP of 9.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161022211 is sourced from PubChem (CID 161022211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).