6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine

C66H56N2 — CID 166050321

IUPAC6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)c(-c2ccccc2)c1
InChIInChI=1S/C66H56N2/c1-65(2,3)47-30-35-60(56(41-47)44-16-7-4-8-17-44)67(50-18-9-5-10-19-50)58-33-28-45-27-32-55-59(34-29-46-26-31-54(58)62(45)63(46)55)68(51-20-11-6-12-21-51)61-25-15-23-53-52-22-13-14-24-57(52)66(64(53)61)48-37-42-36-43(39-48)40-49(66)38-42/h4-35,41-43,48-49H,36-40H2,1-3H3
InChIKeyKKQBSSDZDGPXAK-UHFFFAOYSA-N
MW877.19 g/mol
LogP18.21
Rot. Bonds7

About 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine

6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine (PubChem CID 166050321) has the molecular formula C66H56N2 and a molecular weight of 877.19 g/mol. Its IUPAC name is 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine
PubChem CID166050321
Molecular FormulaC66H56N2
Molecular Weight877.19 g/mol
Exact Mass876.44
IUPAC Name6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)c(-c2ccccc2)c1
InChIInChI=1S/C66H56N2/c1-65(2,3)47-30-35-60(56(41-47)44-16-7-4-8-17-44)67(50-18-9-5-10-19-50)58-33-28-45-27-32-55-59(34-29-46-26-31-54(58)62(45)63(46)55)68(51-20-11-6-12-21-51)61-25-15-23-53-52-22-13-14-24-57(52)66(64(53)61)48-37-42-36-43(39-48)40-49(66)38-42/h4-35,41-43,48-49H,36-40H2,1-3H3
InChIKeyKKQBSSDZDGPXAK-UHFFFAOYSA-N
XLogP18.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.19
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine
CID 166050352
N-phenyl-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 156567982
1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 166050368
6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 156533302
7'-tert-butyl-N,1'-diphenyl-N-spiro[adamantane-2,9'-fluorene]-4'-yl-9,9'-spirobi[fluorene]-2-amine
CID 155407257
6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050294
1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
CID 166050315
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-1'-amine
CID 156567349
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 167413771
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 176595774
2,7-ditert-butyl-10,10-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[anthracene-9,9'-fluorene]-1'-amine
CID 167413683
1-N-(4-fluorophenyl)-6-N-(4-methylphenyl)-6-N-phenyl-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
CID 166050358

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine?
The IUPAC name of 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine (CID 166050321) is 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine?
The canonical SMILES for 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)c(-c2ccccc2)c1.
What is the InChIKey of 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine?
The InChIKey is KKQBSSDZDGPXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56N2/c1-65(2,3)47-30-35-60(56(41-47)44-16-7-4-8-17-44)67(50-18-9-5-10-19-50)58-33-28-45-27-32-55-59(34-29-46-26-31-54(58)62(45)63(46)55)68(51-20-11-6-12-21-51)61-25-15-23-53-52-22-13-14-24-57(52)66(64(53)61)48-37-42-36-43(39-48)40-49(66)38-42/h4-35,41-43,48-49H,36-40H2,1-3H3.
What are the key properties of 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine?
6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine has a molecular weight of 877.19 g/mol, XLogP of 18.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-tert-butyl-2-phenylphenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine is sourced from PubChem (CID 166050321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).