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

C52H39N — CID 155112365

IUPACN-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C52H39N/c1-5-16-34(6-2)35-27-29-36(30-28-35)53(37-31-32-41-38-17-7-11-21-43(38)51(3,4)48(41)33-37)49-26-15-25-47-50(49)42-20-10-14-24-46(42)52(47)44-22-12-8-18-39(44)40-19-9-13-23-45(40)52/h5-33H,1-2H2,3-4H3/b34-16+
InChIKeyMRIBUILGJIIVPD-AABVJFSESA-N
MW677.89 g/mol
LogP13.56
Rot. Bonds6

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

N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine (PubChem CID 155112365) has the molecular formula C52H39N and a molecular weight of 677.89 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
PubChem CID155112365
Molecular FormulaC52H39N
Molecular Weight677.89 g/mol
Exact Mass677.31
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C52H39N/c1-5-16-34(6-2)35-27-29-36(30-28-35)53(37-31-32-41-38-17-7-11-21-43(38)51(3,4)48(41)33-37)49-26-15-25-47-50(49)42-20-10-14-24-46(42)52(47)44-22-12-8-18-39(44)40-19-9-13-23-45(40)52/h5-33H,1-2H2,3-4H3/b34-16+
InChIKeyMRIBUILGJIIVPD-AABVJFSESA-N
XLogP13.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 513.56
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

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)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 170216886
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-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-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-10,10,12,12-tetramethyl-4-phenyl-N-(4-phenylphenyl)indeno[2,1-b]fluoren-8-amine
CID 142541092
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 135193177
N-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-N-[4-(9-methylfluoren-9-yl)phenyl]fluoren-2-amine
CID 135193179
2-N,7-N-bis[9,9-bis(4-ethenylphenyl)fluoren-4-yl]-9,9-dimethyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 139340690
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)-4'-phenyl-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 129258991

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of 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) is N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine is C=C/C=C(\C=C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is MRIBUILGJIIVPD-AABVJFSESA-N. The full InChI is InChI=1S/C52H39N/c1-5-16-34(6-2)35-27-29-36(30-28-35)53(37-31-32-41-38-17-7-11-21-43(38)51(3,4)48(41)33-37)49-26-15-25-47-50(49)42-20-10-14-24-46(42)52(47)44-22-12-8-18-39(44)40-19-9-13-23-45(40)52/h5-33H,1-2H2,3-4H3/b34-16+.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine?
N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 677.89 g/mol, XLogP of 13.56, 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-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 155112365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).