N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine

C55H45N — CID 123701426

IUPACN-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
SMILESC=C(C)C=C(C=CC)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C55H45N/c1-7-17-37(32-35(2)3)38-28-31-51(36(4)33-38)56(39-29-30-43-40-18-8-12-22-45(40)54(5,6)50(43)34-39)52-27-16-26-49-53(52)44-21-11-15-25-48(44)55(49)46-23-13-9-19-41(46)42-20-10-14-24-47(42)55/h7-34H,2H2,1,3-6H3
InChIKeyIAPVQQSQJNUEQE-UHFFFAOYSA-N
MW719.97 g/mol
LogP14.65
Rot. Bonds6

About N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine

N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine (PubChem CID 123701426) has the molecular formula C55H45N and a molecular weight of 719.97 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
PubChem CID123701426
Molecular FormulaC55H45N
Molecular Weight719.97 g/mol
Exact Mass719.36
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
SMILESC=C(C)C=C(C=CC)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c(C)c1
InChIInChI=1S/C55H45N/c1-7-17-37(32-35(2)3)38-28-31-51(36(4)33-38)56(39-29-30-43-40-18-8-12-22-45(40)54(5,6)50(43)34-39)52-27-16-26-49-53(52)44-21-11-15-25-48(44)55(49)46-23-13-9-19-41(46)42-20-10-14-24-47(42)55/h7-34H,2H2,1,3-6H3
InChIKeyIAPVQQSQJNUEQE-UHFFFAOYSA-N
XLogP14.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.97
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 170216886
N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 155112365
2-N,5-N-bis(9,9-dimethylfluoren-2-yl)-2-N,5-N-diphenyl-9,9'-spirobi[fluorene]-2,5-diamine
CID 137448787
N-(9,9-dimethylfluoren-2-yl)-4'-phenyl-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 129258991
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-amine
CID 142480849
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-(2-methyl-4-naphthalen-2-ylphenyl)fluoren-2-amine
CID 155181614
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-9,9'-spirobi[fluorene]-4-amine
CID 121423710
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9'-spirobi[fluorene]-3-amine
CID 121423487
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 167177057
N-(9,9-diphenylfluoren-4-yl)-N-[4-(4-methoxyphenyl)-2-methylphenyl]-9,9-dimethylfluoren-2-amine
CID 135193278
N-(9,9-dimethylfluoren-2-yl)-N-[3-phenyl-4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 129267147
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yldibenzofuran-1-amine
CID 130263964

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine (CID 123701426) is N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine is C=C(C)C=C(C=CC)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c(C)c1.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is IAPVQQSQJNUEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N/c1-7-17-37(32-35(2)3)38-28-31-51(36(4)33-38)56(39-29-30-43-40-18-8-12-22-45(40)54(5,6)50(43)34-39)52-27-16-26-49-53(52)44-21-11-15-25-48(44)55(49)46-23-13-9-19-41(46)42-20-10-14-24-47(42)55/h7-34H,2H2,1,3-6H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?
N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 719.97 g/mol, XLogP of 14.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-[2-methyl-4-(2-methylhepta-1,3,5-trien-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 123701426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).