N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine

C53H45N — CID 142480784

IUPACN-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine
SMILESCC1(C)c2cc(N/C=C/C=C/C=C/CC3C=C3)ccc2-c2ccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4C(C)(C)c4ccccc43)cc21
InChIInChI=1S/C53H45N/c1-51(2)45-19-11-13-21-47(45)53(48-22-14-12-20-46(48)51)43-18-10-9-17-39(43)42-32-36(26-30-44(42)53)37-25-28-40-41-29-27-38(34-50(41)52(3,4)49(40)33-37)54-31-15-7-5-6-8-16-35-23-24-35/h5-15,17-35,54H,16H2,1-4H3/b7-5+,8-6+,31-15+
InChIKeyZUTJWJOGVGZFKN-IUFZCKJHSA-N
MW695.95 g/mol
LogP13.28
Rot. Bonds7

About N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine

N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine (PubChem CID 142480784) has the molecular formula C53H45N and a molecular weight of 695.95 g/mol. Its IUPAC name is N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine.

Molecular Properties

Compound NameN-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine
PubChem CID142480784
Molecular FormulaC53H45N
Molecular Weight695.95 g/mol
Exact Mass695.36
IUPAC NameN-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine
SMILESCC1(C)c2cc(N/C=C/C=C/C=C/CC3C=C3)ccc2-c2ccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4C(C)(C)c4ccccc43)cc21
InChIInChI=1S/C53H45N/c1-51(2)45-19-11-13-21-47(45)53(48-22-14-12-20-46(48)51)43-18-10-9-17-39(43)42-32-36(26-30-44(42)53)37-25-28-40-41-29-27-38(34-50(41)52(3,4)49(40)33-37)54-31-15-7-5-6-8-16-35-23-24-35/h5-15,17-35,54H,16H2,1-4H3/b7-5+,8-6+,31-15+
InChIKeyZUTJWJOGVGZFKN-IUFZCKJHSA-N
XLogP13.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-N-[2-(9,9'-spirobi[fluorene]-3-yl)phenyl]fluoren-2-amine
CID 146293909
CID 140720702
CID 140720702
N-[(E,3E)-3-(3,3-dimethyl-2-methylideneinden-1-ylidene)prop-1-enyl]-9,9-dimethylfluoren-2-amine
CID 130353860
4-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline;ethane
CID 143972766
N-(9,9-dimethylfluoren-2-yl)-9,9,10,10-tetramethylanthracen-2-amine
CID 166647046
2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]
CID 123740748
4-(9,9-dimethylfluoren-2-yl)-8,8,13,13-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14,16,18,20(24),21-undecaene
CID 171742930
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142504402
4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)pyridine
CID 146495231

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine?
The IUPAC name of N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine (CID 142480784) is N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine.
What is the SMILES notation for N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine?
The canonical SMILES for N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine is CC1(C)c2cc(N/C=C/C=C/C=C/CC3C=C3)ccc2-c2ccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4C(C)(C)c4ccccc43)cc21.
What is the InChIKey of N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine?
The InChIKey is ZUTJWJOGVGZFKN-IUFZCKJHSA-N. The full InChI is InChI=1S/C53H45N/c1-51(2)45-19-11-13-21-47(45)53(48-22-14-12-20-46(48)51)43-18-10-9-17-39(43)42-32-36(26-30-44(42)53)37-25-28-40-41-29-27-38(34-50(41)52(3,4)49(40)33-37)54-31-15-7-5-6-8-16-35-23-24-35/h5-15,17-35,54H,16H2,1-4H3/b7-5+,8-6+,31-15+.
What are the key properties of N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine?
N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine has a molecular weight of 695.95 g/mol, XLogP of 13.28, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,5E)-7-cycloprop-2-en-1-ylhepta-1,3,5-trienyl]-7-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-9,9-dimethylfluoren-2-amine is sourced from PubChem (CID 142480784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).