(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

C64H63N — CID 168722810

IUPAC(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
SMILESC[C@@H]1CC2C[C@H](C1)[C@@]1(c3ccccc3-c3cc(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc5c(c4)-c4ccccc4[C@]54[C@@H]5CC(C[C@@H](C)C5)C[C@@H]4C)ccc31)[C@@H](C)C2
InChIInChI=1S/C64H63N/c1-40-27-44-31-42(3)63(50(29-40)33-44)59-21-13-11-19-55(59)57-38-52(23-25-61(57)63)65(54-36-48(46-15-7-5-8-16-46)35-49(37-54)47-17-9-6-10-18-47)53-24-26-62-58(39-53)56-20-12-14-22-60(56)64(62)43(4)32-45-28-41(2)30-51(64)34-45/h5-26,35-45,50-51H,27-34H2,1-4H3/t40-,41-,42+,43+,44?,45?,50+,51+,63-,64+/m1/s1
InChIKeyFWHLJIPEHLDORD-QOHNTXDASA-N
MW846.22 g/mol
LogP17.21
Rot. Bonds5

About (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

(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 (PubChem CID 168722810) has the molecular formula C64H63N and a molecular weight of 846.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168722810
Molecular FormulaC64H63N
Molecular Weight846.22 g/mol
Exact Mass845.50
IUPAC Name(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
SMILESC[C@@H]1CC2C[C@H](C1)[C@@]1(c3ccccc3-c3cc(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc5c(c4)-c4ccccc4[C@]54[C@@H]5CC(C[C@@H](C)C5)C[C@@H]4C)ccc31)[C@@H](C)C2
InChIInChI=1S/C64H63N/c1-40-27-44-31-42(3)63(50(29-40)33-44)59-21-13-11-19-55(59)57-38-52(23-25-61(57)63)65(54-36-48(46-15-7-5-8-16-46)35-49(37-54)47-17-9-6-10-18-47)53-24-26-62-58(39-53)56-20-12-14-22-60(56)64(62)43(4)32-45-28-41(2)30-51(64)34-45/h5-26,35-45,50-51H,27-34H2,1-4H3/t40-,41-,42+,43+,44?,45?,50+,51+,63-,64+/m1/s1
InChIKeyFWHLJIPEHLDORD-QOHNTXDASA-N
XLogP17.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.22
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Related Compounds

(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
(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-[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
(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
(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
N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 166984173
3-phenyl-N,N-bis(4-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-3'-ylaniline
CID 156573524
N,N-bis(9,9-dimethylfluoren-2-yl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 155393732
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704
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
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
2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 167162779

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC2C[C@H](C1)[C@@]1(c3ccccc3-c3cc(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc5c(c4)-c4ccccc4[C@]54[C@@H]5CC(C[C@@H](C)C5)C[C@@H]4C)ccc31)[C@@H](C)C2.
What is the InChIKey of (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?
The InChIKey is FWHLJIPEHLDORD-QOHNTXDASA-N. The full InChI is InChI=1S/C64H63N/c1-40-27-44-31-42(3)63(50(29-40)33-44)59-21-13-11-19-55(59)57-38-52(23-25-61(57)63)65(54-36-48(46-15-7-5-8-16-46)35-49(37-54)47-17-9-6-10-18-47)53-24-26-62-58(39-53)56-20-12-14-22-60(56)64(62)43(4)32-45-28-41(2)30-51(64)34-45/h5-26,35-45,50-51H,27-34H2,1-4H3/t40-,41-,42+,43+,44?,45?,50+,51+,63-,64+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 846.22 g/mol, XLogP of 17.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168722810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).