2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium

C39H45HfN3-2 — CID 175364943

IUPAC2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium
SMILESCC(C)c1cccc(C(C)C)c1Nc1cccc2ccc(-c3cccc4c3C(Nc3ccccc3)CCC4)nc12.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C37H39N3.2CH3.Hf/c1-24(2)29-17-11-18-30(25(3)4)37(29)40-34-21-10-14-27-22-23-32(39-36(27)34)31-19-8-12-26-13-9-20-33(35(26)31)38-28-15-6-5-7-16-28;;;/h5-8,10-12,14-19,21-25,33,38,40H,9,13,20H2,1-4H3;2*1H3;/q;2*-1;
InChIKeyAXQSRNVKBUFKLZ-UHFFFAOYSA-N
MW734.30 g/mol
LogP11.28
Rot. Bonds7

About 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium

2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium (PubChem CID 175364943) has the molecular formula C39H45HfN3-2 and a molecular weight of 734.30 g/mol. Its IUPAC name is 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium.

Molecular Properties

Compound Name2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium
PubChem CID175364943
Molecular FormulaC39H45HfN3-2
Molecular Weight734.30 g/mol
Exact Mass735.31
IUPAC Name2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium
SMILESCC(C)c1cccc(C(C)C)c1Nc1cccc2ccc(-c3cccc4c3C(Nc3ccccc3)CCC4)nc12.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C37H39N3.2CH3.Hf/c1-24(2)29-17-11-18-30(25(3)4)37(29)40-34-21-10-14-27-22-23-32(39-36(27)34)31-19-8-12-26-13-9-20-33(35(26)31)38-28-15-6-5-7-16-28;;;/h5-8,10-12,14-19,21-25,33,38,40H,9,13,20H2,1-4H3;2*1H3;/q;2*-1;
InChIKeyAXQSRNVKBUFKLZ-UHFFFAOYSA-N
XLogP11.28
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.30
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-[8-(2-propylanilino)-5,6,7,8-tetrahydronaphthalen-1-yl]quinolin-8-amine
CID 159879076
2-[8-(cyclohexa-1,5-dien-1-ylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine
CID 153340998
2-(3-anilino-2,3-dihydro-1H-inden-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-1-methylindol-4-amine
CID 155620204
N-[2,6-di(propan-2-yl)phenyl]-2-(5-methylthiophen-3-yl)quinolin-8-amine
CID 71223813
carbanide;[2,6-di(propan-2-yl)phenyl]-[2-[3-(2-methylphenyl)azanidyl-2,3-dihydro-1H-inden-4-yl]quinolin-8-yl]azanide;[2,6-di(propan-2-yl)phenyl]-[2-[2-[(2-methylphenyl)azanidylmethyl]naphthalen-1-yl]quinolin-8-yl]azanide;[2,6-di(propan-2-yl)phenyl]-[2-[8-(2-methylphenyl)azanidyl-5,6,7,8-tetrahydronaphthalen-1-yl]quinolin-8-yl]azanide;[2,6-di(propan-2-yl)phenyl]-[2-(3-phenylazanidyl-2,3-dihydro-1H-inden-4-yl)quinolin-8-yl]azanide;tetrakis(hafnium(4+))
CID 157294143
N-[2,6-di(propan-2-yl)phenyl]benzo[h]quinolin-10-amine
CID 153406520
N-[2,6-di(propan-2-yl)phenyl]-6-naphthalen-1-ylpyridin-2-amine
CID 22292706
N-[(R)-[6-[(2S)-2-methyl-1,2,3,4-tetrahydroquinolin-8-yl]-2-pyridinyl]-(2-phenylphenyl)methyl]-2,6-di(propan-2-yl)aniline
CID 158937448
N-[(S)-[6-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-2-pyridinyl]-(2-propan-2-ylphenyl)methyl]-2,6-di(propan-2-yl)aniline
CID 161153078
2,6-di(propan-2-yl)-N-[2-(quinolin-8-yliminomethyl)phenyl]aniline
CID 102529108
1-(2-propan-2-ylphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 2441518
N-(2-methylphosphanylphenyl)-2,6-di(propan-2-yl)aniline
CID 58961695

Frequently Asked Questions

What is the IUPAC name of 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium?
The IUPAC name of 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium (CID 175364943) is 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium.
What is the SMILES notation for 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium?
The canonical SMILES for 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium is CC(C)c1cccc(C(C)C)c1Nc1cccc2ccc(-c3cccc4c3C(Nc3ccccc3)CCC4)nc12.[CH3-].[CH3-].[Hf].
What is the InChIKey of 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium?
The InChIKey is AXQSRNVKBUFKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3.2CH3.Hf/c1-24(2)29-17-11-18-30(25(3)4)37(29)40-34-21-10-14-27-22-23-32(39-36(27)34)31-19-8-12-26-13-9-20-33(35(26)31)38-28-15-6-5-7-16-28;;;/h5-8,10-12,14-19,21-25,33,38,40H,9,13,20H2,1-4H3;2*1H3;/q;2*-1;.
What are the key properties of 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium?
2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium has a molecular weight of 734.30 g/mol, XLogP of 11.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-anilino-5,6,7,8-tetrahydronaphthalen-1-yl)-N-[2,6-di(propan-2-yl)phenyl]quinolin-8-amine;carbanide;hafnium is sourced from PubChem (CID 175364943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).