[1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum

C45H49N5Pt — CID 162500012

IUPAC[1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum
SMILESCn1ccn(-c2cccc(N(c3ccc4c5cc(C(C)(C)C)ccc5n(-c5ccccn5)c4c3)c3c(C(C)(C)C)cccc3C(C)(C)C)c2)c1=[Pt]
InChIInChI=1S/C45H49N5.Pt/c1-43(2,3)31-20-23-39-36(27-31)35-22-21-34(29-40(35)50(39)41-19-11-12-24-46-41)49(33-16-13-15-32(28-33)48-26-25-47(10)30-48)42-37(44(4,5)6)17-14-18-38(42)45(7,8)9;/h11-29H,1-10H3;
InChIKeyNSGFEBHJVCFTRP-UHFFFAOYSA-N
MW855.00 g/mol
LogP11.75
Rot. Bonds5

About [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum

[1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum (PubChem CID 162500012) has the molecular formula C45H49N5Pt and a molecular weight of 855.00 g/mol. Its IUPAC name is [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum.

Molecular Properties

Compound Name[1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum
PubChem CID162500012
Molecular FormulaC45H49N5Pt
Molecular Weight855.00 g/mol
Exact Mass854.36
IUPAC Name[1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum
SMILESCn1ccn(-c2cccc(N(c3ccc4c5cc(C(C)(C)C)ccc5n(-c5ccccn5)c4c3)c3c(C(C)(C)C)cccc3C(C)(C)C)c2)c1=[Pt]
InChIInChI=1S/C45H49N5.Pt/c1-43(2,3)31-20-23-39-36(27-31)35-22-21-34(29-40(35)50(39)41-19-11-12-24-46-41)49(33-16-13-15-32(28-33)48-26-25-47(10)30-48)42-37(44(4,5)6)17-14-18-38(42)45(7,8)9;/h11-29H,1-10H3;
InChIKeyNSGFEBHJVCFTRP-UHFFFAOYSA-N
XLogP11.75
TPSA30.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.00
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[1-[3-(2,6-ditert-butyl-N-(5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-id-7-yl)anilino)benzene-2-id-1-yl]-3-methylimidazol-2-ylidene]platinum
CID 162500028
N-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]-N-phenyl-9-pyridin-2-ylcarbazol-2-amine
CID 155651880
[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaen-6-yl]oxy]phenyl]-3-methylimidazol-2-ylidene]platinum
CID 176844741
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-N-phenyl-6-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-amine
CID 161370511
N-methyl-N-[3-(2-methyl-1H-triazol-3-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine
CID 162285637
N-(4-tert-butylphenyl)-9-pyridin-2-ylcarbazol-2-amine
CID 170933731
2-tert-butyl-7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 162274973
[1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum
CID 176871112
N-(4-tert-butylphenyl)-N,9-diphenylcarbazol-2-amine
CID 167340371
3-[6-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-pyridin-2-ylcarbazol-3-yl]-N,N-bis(4-methylphenyl)aniline
CID 144565221
2-[3-[3-(4-tert-butylphenyl)-2H-triazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 162274979

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum?
The IUPAC name of [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum (CID 162500012) is [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum.
What is the SMILES notation for [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum?
The canonical SMILES for [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum is Cn1ccn(-c2cccc(N(c3ccc4c5cc(C(C)(C)C)ccc5n(-c5ccccn5)c4c3)c3c(C(C)(C)C)cccc3C(C)(C)C)c2)c1=[Pt].
What is the InChIKey of [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum?
The InChIKey is NSGFEBHJVCFTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N5.Pt/c1-43(2,3)31-20-23-39-36(27-31)35-22-21-34(29-40(35)50(39)41-19-11-12-24-46-41)49(33-16-13-15-32(28-33)48-26-25-47(10)30-48)42-37(44(4,5)6)17-14-18-38(42)45(7,8)9;/h11-29H,1-10H3;.
What are the key properties of [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum?
[1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum has a molecular weight of 855.00 g/mol, XLogP of 11.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,6-ditert-butyl-N-(6-tert-butyl-9-pyridin-2-ylcarbazol-2-yl)anilino)phenyl]-3-methylimidazol-2-ylidene]platinum is sourced from PubChem (CID 162500012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).