N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine

C54H49N — CID 170218153

IUPACN-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)cc1
InChIInChI=1S/C54H49N/c1-52(2,3)37-25-29-39(30-26-37)55(40-31-32-45-43-17-9-11-22-49(43)54(50(45)35-40)33-12-13-34-54)38-27-23-36(24-28-38)41-15-6-7-16-42(41)46-19-14-20-47-44-18-8-10-21-48(44)53(4,5)51(46)47/h6-11,14-32,35H,12-13,33-34H2,1-5H3
InChIKeyOJTWDOIAUAATSI-UHFFFAOYSA-N
MW711.99 g/mol
LogP14.93
Rot. Bonds5

About N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine

N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine (PubChem CID 170218153) has the molecular formula C54H49N and a molecular weight of 711.99 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
PubChem CID170218153
Molecular FormulaC54H49N
Molecular Weight711.99 g/mol
Exact Mass711.39
IUPAC NameN-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)cc1
InChIInChI=1S/C54H49N/c1-52(2,3)37-25-29-39(30-26-37)55(40-31-32-45-43-17-9-11-22-49(43)54(50(45)35-40)33-12-13-34-54)38-27-23-36(24-28-38)41-15-6-7-16-42(41)46-19-14-20-47-44-18-8-10-21-48(44)53(4,5)51(46)47/h6-11,14-32,35H,12-13,33-34H2,1-5H3
InChIKeyOJTWDOIAUAATSI-UHFFFAOYSA-N
XLogP14.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.99
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217448
N-[2-(4-tert-butylphenyl)phenyl]-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170215895
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217768
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170218075
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217686
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170216024
4-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-spiro[cyclopentane-1,9'-fluorene]-2'-ylphenyl)aniline
CID 170215764
N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 170217441
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170215685
N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170217313
N-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217335
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-dimethylfluoren-3-yl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-9,9'-spirobi[fluorene]-2-amine
CID 157324927

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine (CID 170218153) is N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine?
The InChIKey is OJTWDOIAUAATSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N/c1-52(2,3)37-25-29-39(30-26-37)55(40-31-32-45-43-17-9-11-22-49(43)54(50(45)35-40)33-12-13-34-54)38-27-23-36(24-28-38)41-15-6-7-16-42(41)46-19-14-20-47-44-18-8-10-21-48(44)53(4,5)51(46)47/h6-11,14-32,35H,12-13,33-34H2,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine?
N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine has a molecular weight of 711.99 g/mol, XLogP of 14.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine is sourced from PubChem (CID 170218153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).