N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine

C50H33N — CID 134568085

IUPACN-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
SMILESCc1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c4ccccc4c4ccccc4c3c2)cc1
InChIInChI=1S/C50H33N/c1-32-22-24-33(25-23-32)51(34-26-28-40-38-14-3-2-12-36(38)37-13-4-5-15-39(37)44(40)30-34)35-27-29-49-45(31-35)43-18-8-11-21-48(43)50(49)46-19-9-6-16-41(46)42-17-7-10-20-47(42)50/h2-31H,1H3
InChIKeyOJXTUNLLZBTOCZ-UHFFFAOYSA-N
MW647.82 g/mol
LogP13.27
Rot. Bonds3

About N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine

N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine (PubChem CID 134568085) has the molecular formula C50H33N and a molecular weight of 647.82 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
PubChem CID134568085
Molecular FormulaC50H33N
Molecular Weight647.82 g/mol
Exact Mass647.26
IUPAC NameN-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
SMILESCc1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c4ccccc4c4ccccc4c3c2)cc1
InChIInChI=1S/C50H33N/c1-32-22-24-33(25-23-32)51(34-26-28-40-38-14-3-2-12-36(38)37-13-4-5-15-39(37)44(40)30-34)35-27-29-49-45(31-35)43-18-8-11-21-48(43)50(49)46-19-9-6-16-41(46)42-17-7-10-20-47(42)50/h2-31H,1H3
InChIKeyOJXTUNLLZBTOCZ-UHFFFAOYSA-N
XLogP13.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9'-spirobi[fluorene]-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308589
N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308471
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475
N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308450
N-phenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 134568039
N-[4-(4-phenylphenyl)phenyl]-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 130308912
3-N,3-N,3-N',3-N'-tetrakis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3,3'-diamine
CID 167236339
5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010641
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
9,9-dimethyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)fluoren-3-amine
CID 71249366
N-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 130308762
N-phenyl-N-(4-triphenylen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134567998

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
The IUPAC name of N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine (CID 134568085) is N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine.
What is the SMILES notation for N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
The canonical SMILES for N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine is Cc1ccc(N(c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)c2ccc3c4ccccc4c4ccccc4c3c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
The InChIKey is OJXTUNLLZBTOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N/c1-32-22-24-33(25-23-32)51(34-26-28-40-38-14-3-2-12-36(38)37-13-4-5-15-39(37)44(40)30-34)35-27-29-49-45(31-35)43-18-8-11-21-48(43)50(49)46-19-9-6-16-41(46)42-17-7-10-20-47(42)50/h2-31H,1H3.
What are the key properties of N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine?
N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine has a molecular weight of 647.82 g/mol, XLogP of 13.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine is sourced from PubChem (CID 134568085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).