1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine

C66H50N2 — CID 166050352

IUPAC1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6C6(c8ccccc8-7)C7CC8CC(C7)CC6C8)ccc6ccc3c4c65)c3ccccc23)cc1
InChIInChI=1S/C66H50N2/c1-4-15-44(16-5-1)51-33-36-59(54-23-11-10-21-52(51)54)67(49-17-6-2-7-18-49)60-34-29-45-28-32-57-61(35-30-46-27-31-56(60)63(45)64(46)57)68(50-19-8-3-9-20-50)62-26-14-24-55-53-22-12-13-25-58(53)66(65(55)62)47-38-42-37-43(40-47)41-48(66)39-42/h1-36,42-43,47-48H,37-41H2
InChIKeyOMBVJYQRIIVPAH-UHFFFAOYSA-N
MW871.14 g/mol
LogP18.07
Rot. Bonds7

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

1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine (PubChem CID 166050352) has the molecular formula C66H50N2 and a molecular weight of 871.14 g/mol. Its IUPAC name is 1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine
PubChem CID166050352
Molecular FormulaC66H50N2
Molecular Weight871.14 g/mol
Exact Mass870.40
IUPAC Name1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6C6(c8ccccc8-7)C7CC8CC(C7)CC6C8)ccc6ccc3c4c65)c3ccccc23)cc1
InChIInChI=1S/C66H50N2/c1-4-15-44(16-5-1)51-33-36-59(54-23-11-10-21-52(51)54)67(49-17-6-2-7-18-49)60-34-29-45-28-32-57-61(35-30-46-27-31-56(60)63(45)64(46)57)68(50-19-8-3-9-20-50)62-26-14-24-55-53-22-12-13-25-58(53)66(65(55)62)47-38-42-37-43(40-47)41-48(66)39-42/h1-36,42-43,47-48H,37-41H2
InChIKeyOMBVJYQRIIVPAH-UHFFFAOYSA-N
XLogP18.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.14
LogP ≤ 518.07
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

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
N-phenyl-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 156567982
N-naphthalen-1-yl-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399556
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
N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-1'-ylphenyl)phenyl]aniline
CID 156567903
6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050294
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-1'-ylnaphthalen-1-yl)fluoren-4-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-(8-spiro[adamantane-2,9'-fluorene]-1'-ylnaphthalen-1-yl)fluoren-4-amine
CID 161011952
N-(2,4-diphenylphenyl)-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567475
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-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393699
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-1'-amine
CID 156567349

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine?
The IUPAC name of 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) is 1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6C6(c8ccccc8-7)C7CC8CC(C7)CC6C8)ccc6ccc3c4c65)c3ccccc23)cc1.
What is the InChIKey of 1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine?
The InChIKey is OMBVJYQRIIVPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N2/c1-4-15-44(16-5-1)51-33-36-59(54-23-11-10-21-52(51)54)67(49-17-6-2-7-18-49)60-34-29-45-28-32-57-61(35-30-46-27-31-56(60)63(45)64(46)57)68(50-19-8-3-9-20-50)62-26-14-24-55-53-22-12-13-25-58(53)66(65(55)62)47-38-42-37-43(40-47)41-48(66)39-42/h1-36,42-43,47-48H,37-41H2.
What are the key properties of 1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine?
1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine has a molecular weight of 871.14 g/mol, XLogP of 18.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-diphenyl-1-N-(4-phenylnaphthalen-1-yl)-6-N-spiro[adamantane-2,9'-fluorene]-1'-ylpyrene-1,6-diamine is sourced from PubChem (CID 166050352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).