3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine

C61H50N2 — CID 170939124

IUPAC3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C21c2cccc3c(N(c4ccccc4)c4ccccc4)cc4c(c23)c2c1cccc2n4-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C61H50N2/c1-59(2,3)41-31-33-49-47(36-41)48-37-42(60(4,5)6)32-34-50(48)61(49)51-28-17-27-46-54(62(43-22-12-8-13-23-43)44-24-14-9-15-25-44)38-55-58(56(46)51)57-52(61)29-18-30-53(57)63(55)45-26-16-21-40(35-45)39-19-10-7-11-20-39/h7-38H,1-6H3
InChIKeyUVUUKPLRLWCBLU-UHFFFAOYSA-N
MW811.09 g/mol
LogP16.35
Rot. Bonds5

About 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine

3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine (PubChem CID 170939124) has the molecular formula C61H50N2 and a molecular weight of 811.09 g/mol. Its IUPAC name is 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine.

Molecular Properties

Compound Name3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine
PubChem CID170939124
Molecular FormulaC61H50N2
Molecular Weight811.09 g/mol
Exact Mass810.40
IUPAC Name3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C21c2cccc3c(N(c4ccccc4)c4ccccc4)cc4c(c23)c2c1cccc2n4-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C61H50N2/c1-59(2,3)41-31-33-49-47(36-41)48-37-42(60(4,5)6)32-34-50(48)61(49)51-28-17-27-46-54(62(43-22-12-8-13-23-43)44-24-14-9-15-25-44)38-55-58(56(46)51)57-52(61)29-18-30-53(57)63(55)45-26-16-21-40(35-45)39-19-10-7-11-20-39/h7-38H,1-6H3
InChIKeyUVUUKPLRLWCBLU-UHFFFAOYSA-N
XLogP16.35
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.09
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine with MolForge

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Related Compounds

N,N,2',6,7'-pentakis-phenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine
CID 167126464
N-(4-phenanthren-3-ylphenyl)-N,6-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine
CID 167126350
N,N-diphenyl-4-[6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]aniline
CID 167126391
6-naphthalen-2-yl-N,N-diphenylspiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-amine
CID 167126698
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487448
2',7'-ditert-butyl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 170138315
25-[3-(3,5-diphenylphenyl)phenyl]-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 163742292
4-[6-(9,9-dimethylfluoren-2-yl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10,12,14-octaene-18,9'-fluorene]-11-yl]-N,N-diphenylaniline
CID 167126375
N,9-diphenyl-N-(9-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-3-yl)carbazol-2-amine
CID 164732106
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N-(3,5-diphenylphenyl)-1-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine
CID 169076673
N,9,9-triphenyl-N-[2-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]phenyl]fluoren-3-amine
CID 118505787
N,9,9-triphenyl-N-[4-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]phenyl]fluoren-3-amine
CID 118505705

Frequently Asked Questions

What is the IUPAC name of 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine?
The IUPAC name of 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine (CID 170939124) is 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine.
What is the SMILES notation for 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine?
The canonical SMILES for 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C21c2cccc3c(N(c4ccccc4)c4ccccc4)cc4c(c23)c2c1cccc2n4-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine?
The InChIKey is UVUUKPLRLWCBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N2/c1-59(2,3)41-31-33-49-47(36-41)48-37-42(60(4,5)6)32-34-50(48)61(49)51-28-17-27-46-54(62(43-22-12-8-13-23-43)44-24-14-9-15-25-44)38-55-58(56(46)51)57-52(61)29-18-30-53(57)63(55)45-26-16-21-40(35-45)39-19-10-7-11-20-39/h7-38H,1-6H3.
What are the key properties of 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine?
3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine has a molecular weight of 811.09 g/mol, XLogP of 16.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-ditert-butyl-N,N-diphenyl-6-(3-phenylphenyl)spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7,9,11,13,15-octaene-18,9'-fluorene]-9-amine is sourced from PubChem (CID 170939124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).