N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline

C64H57N — CID 168723031

IUPACN-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline
SMILESC[C@@H]1CC2C[C@@H](C1)[C@@]1(c3ccccc3-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccc6c(c5)-c5ccccc5C65CCCC5)cc4)cc31)[C@@H](C)C2
InChIInChI=1S/C64H57N/c1-42-36-44-38-43(2)64(50(37-42)39-44)60-20-10-7-17-54(60)56-32-26-48(41-61(56)64)47-24-30-52(31-25-47)65(51-28-22-46(23-29-51)45-14-4-3-5-15-45)62-21-11-8-16-53(62)49-27-33-59-57(40-49)55-18-6-9-19-58(55)63(59)34-12-13-35-63/h3-11,14-33,40-44,50H,12-13,34-39H2,1-2H3/t42-,43+,44?,50-,64-/m1/s1
InChIKeyTUVSNMGGBOJUPA-MPNSXGQISA-N
MW840.17 g/mol
LogP17.36
Rot. Bonds6

About N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline

N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline (PubChem CID 168723031) has the molecular formula C64H57N and a molecular weight of 840.17 g/mol. Its IUPAC name is N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline.

Molecular Properties

Compound NameN-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline
PubChem CID168723031
Molecular FormulaC64H57N
Molecular Weight840.17 g/mol
Exact Mass839.45
IUPAC NameN-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline
SMILESC[C@@H]1CC2C[C@@H](C1)[C@@]1(c3ccccc3-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccc6c(c5)-c5ccccc5C65CCCC5)cc4)cc31)[C@@H](C)C2
InChIInChI=1S/C64H57N/c1-42-36-44-38-43(2)64(50(37-42)39-44)60-20-10-7-17-54(60)56-32-26-48(41-61(56)64)47-24-30-52(31-25-47)65(51-28-22-46(23-29-51)45-14-4-3-5-15-45)62-21-11-8-16-53(62)49-27-33-59-57(40-49)55-18-6-9-19-58(55)63(59)34-12-13-35-63/h3-11,14-33,40-44,50H,12-13,34-39H2,1-2H3/t42-,43+,44?,50-,64-/m1/s1
InChIKeyTUVSNMGGBOJUPA-MPNSXGQISA-N
XLogP17.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.17
LogP ≤ 517.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline with MolForge

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Related Compounds

N-[4-[(1R,2S,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-4-phenylaniline
CID 168722482
7-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl]-9-phenyl-N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylcarbazol-2-amine
CID 168722567
N-[5-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl]naphthalen-1-yl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine
CID 174061698
(1R,2R,3S,7R)-N-[3-[3-[(2S,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]phenyl]-3,7-dimethyl-N-(4-phenylphenyl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 174061394
N-(2-phenylphenyl)-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 168722342
N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 166894198
(1R,2S,3S,7R)-N-[(1S,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl]-N-(3,4-diphenylphenyl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-amine
CID 168722463
(1S,2R,3S,7R)-3,7-dimethyl-N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 168722952
(1R,2R,3S,7R)-3,7-dimethyl-N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 174061376
N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 166984173
(1S,2S,3S,7R)-N-[(1S,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl]-N-(3,5-diphenylphenyl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-amine
CID 168722810
3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline
CID 174061398

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline?
The IUPAC name of N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline (CID 168723031) is N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline.
What is the SMILES notation for N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline?
The canonical SMILES for N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline is C[C@@H]1CC2C[C@@H](C1)[C@@]1(c3ccccc3-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccc6c(c5)-c5ccccc5C65CCCC5)cc4)cc31)[C@@H](C)C2.
What is the InChIKey of N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline?
The InChIKey is TUVSNMGGBOJUPA-MPNSXGQISA-N. The full InChI is InChI=1S/C64H57N/c1-42-36-44-38-43(2)64(50(37-42)39-44)60-20-10-7-17-54(60)56-32-26-48(41-61(56)64)47-24-30-52(31-25-47)65(51-28-22-46(23-29-51)45-14-4-3-5-15-45)62-21-11-8-16-53(62)49-27-33-59-57(40-49)55-18-6-9-19-58(55)63(59)34-12-13-35-63/h3-11,14-33,40-44,50H,12-13,34-39H2,1-2H3/t42-,43+,44?,50-,64-/m1/s1.
What are the key properties of N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline?
N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline has a molecular weight of 840.17 g/mol, XLogP of 17.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline is sourced from PubChem (CID 168723031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).