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

C65H52N2 — CID 156533302

IUPAC6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6-c6ccccc6C76C7CC8CC(C7)CC6C8)ccc6ccc3c4c65)cc21
InChIInChI=1S/C65H52N2/c1-64(2)54-20-11-9-18-49(54)50-31-28-48(39-57(50)64)66(46-14-5-3-6-15-46)58-32-26-42-25-30-53-59(33-27-43-24-29-52(58)61(42)62(43)53)67(47-16-7-4-8-17-47)60-23-13-22-56-63(60)51-19-10-12-21-55(51)65(56)44-35-40-34-41(37-44)38-45(65)36-40/h3-33,39-41,44-45H,34-38H2,1-2H3
InChIKeyHIWNEFFQRGFOOH-UHFFFAOYSA-N
MW861.14 g/mol
LogP17.55
Rot. Bonds6

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

6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine (PubChem CID 156533302) has the molecular formula C65H52N2 and a molecular weight of 861.14 g/mol. Its IUPAC name is 6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
PubChem CID156533302
Molecular FormulaC65H52N2
Molecular Weight861.14 g/mol
Exact Mass860.41
IUPAC Name6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6-c6ccccc6C76C7CC8CC(C7)CC6C8)ccc6ccc3c4c65)cc21
InChIInChI=1S/C65H52N2/c1-64(2)54-20-11-9-18-49(54)50-31-28-48(39-57(50)64)66(46-14-5-3-6-15-46)58-32-26-42-25-30-53-59(33-27-43-24-29-52(58)61(42)62(43)53)67(47-16-7-4-8-17-47)60-23-13-22-56-63(60)51-19-10-12-21-55(51)65(56)44-35-40-34-41(37-44)38-45(65)36-40/h3-33,39-41,44-45H,34-38H2,1-2H3
InChIKeyHIWNEFFQRGFOOH-UHFFFAOYSA-N
XLogP17.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.14
LogP ≤ 517.55
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-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 166050368
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-1'-amine
CID 156567349
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
N-(9,9-dimethylfluoren-2-yl)-N-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 176596082
6-N-(4-deuteriophenyl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050294
N-naphthalen-2-yl-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168722460
9,9-dimethyl-N-(4-phenylphenyl)-N-(2-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-4-amine
CID 156567971
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-[2-(9,9-dimethylfluoren-4-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170143589
N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393699
N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 170085165
CID 174099797
CID 174099797

Frequently Asked Questions

What is the IUPAC name of 6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine?
The IUPAC name of 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) is 6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine?
The canonical SMILES for 6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc7c6-c6ccccc6C76C7CC8CC(C7)CC6C8)ccc6ccc3c4c65)cc21.
What is the InChIKey of 6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine?
The InChIKey is HIWNEFFQRGFOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H52N2/c1-64(2)54-20-11-9-18-49(54)50-31-28-48(39-57(50)64)66(46-14-5-3-6-15-46)58-32-26-42-25-30-53-59(33-27-43-24-29-52(58)61(42)62(43)53)67(47-16-7-4-8-17-47)60-23-13-22-56-63(60)51-19-10-12-21-55(51)65(56)44-35-40-34-41(37-44)38-45(65)36-40/h3-33,39-41,44-45H,34-38H2,1-2H3.
What are the key properties of 6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine?
6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine has a molecular weight of 861.14 g/mol, XLogP of 17.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine is sourced from PubChem (CID 156533302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).