5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine

C82H70N2O3 — CID 147274546

IUPAC5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5cc(N(c6ccc(-c7ccc(C(C)(C)C)cc7)cc6)c6ccc7c(c6)oc6ccccc67)c6ccccc6c5O4)C4CC5CC(C4)CC3C5)c3ccc4c(c3)oc3ccccc34)cc2)cc1
InChIInChI=1S/C82H70N2O3/c1-80(2,3)56-27-19-52(20-28-56)54-23-31-60(32-24-54)83(63-35-38-68-66-14-9-11-17-74(66)85-77(68)47-63)62-37-40-76-71(46-62)82(58-42-50-41-51(44-58)45-59(82)43-50)72-49-73(65-13-7-8-16-70(65)79(72)87-76)84(64-36-39-69-67-15-10-12-18-75(67)86-78(69)48-64)61-33-25-55(26-34-61)53-21-29-57(30-22-53)81(4,5)6/h7-40,46-51,58-59H,41-45H2,1-6H3
InChIKeyCRCGHYMWGQMNEP-UHFFFAOYSA-N
MW1131.47 g/mol
LogP23.36
Rot. Bonds8

About 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine

5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine (PubChem CID 147274546) has the molecular formula C82H70N2O3 and a molecular weight of 1131.47 g/mol. Its IUPAC name is 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine.

Molecular Properties

Compound Name5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine
PubChem CID147274546
Molecular FormulaC82H70N2O3
Molecular Weight1131.47 g/mol
Exact Mass1130.54
IUPAC Name5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5cc(N(c6ccc(-c7ccc(C(C)(C)C)cc7)cc6)c6ccc7c(c6)oc6ccccc67)c6ccccc6c5O4)C4CC5CC(C4)CC3C5)c3ccc4c(c3)oc3ccccc34)cc2)cc1
InChIInChI=1S/C82H70N2O3/c1-80(2,3)56-27-19-52(20-28-56)54-23-31-60(32-24-54)83(63-35-38-68-66-14-9-11-17-74(66)85-77(68)47-63)62-37-40-76-71(46-62)82(58-42-50-41-51(44-58)45-59(82)43-50)72-49-73(65-13-7-8-16-70(65)79(72)87-76)84(64-36-39-69-67-15-10-12-18-75(67)86-78(69)48-64)61-33-25-55(26-34-61)53-21-29-57(30-22-53)81(4,5)6/h7-40,46-51,58-59H,41-45H2,1-6H3
InChIKeyCRCGHYMWGQMNEP-UHFFFAOYSA-N
XLogP23.36
TPSA41.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.47
LogP ≤ 523.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine with MolForge

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Related Compounds

5-N',9-N'-bis(4-tert-butylphenyl)-5-N',9-N'-bis(7,7-dimethylbenzo[g]fluoren-9-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine
CID 162698410
10-N,16-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-N,16-N-bis[4-(4-tert-butylphenyl)phenyl]spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine;2-N',9-N'-bis(4-tert-butylphenyl)-2-N',9-N'-bis[4-(3-phenylphenyl)phenyl]spiro[adamantane-2,12'-benzo[b]xanthene]-2',9'-diamine;8-N,18-N-diphenyl-8-N,18-N-bis(3-phenylphenyl)spiro[2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-8,18-diamine
CID 163499366
8-N,22-N-bis(4-tert-butylphenyl)-8-N,22-N-di(dibenzofuran-3-yl)spiro[11,25-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5(10),6,8,12,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-8,22-diamine
CID 162698368
9-N',15-N'-bis(4-tert-butylphenyl)-9-N',15-N'-di(dibenzofuran-1-yl)spiro[adamantane-2,12'-pentacyclo[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 162698580
10-N,16-N-bis(4-tert-butylphenyl)-10-N,16-N-di(dibenzofuran-1-yl)spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine
CID 162698443
10-N,16-N-bis[9-(4-tert-butylphenyl)carbazol-3-yl]-10-N,16-N-bis(4-fluorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,2'-adamantane]-10,16-diamine
CID 162698564
N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylaniline;9,9-dimethyl-N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-2-amine;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-3-amine
CID 162212897
N,N-di(spiro[adamantane-2,9'-fluorene]-2'-yl)dibenzofuran-3-amine
CID 168722758
N-(4-phenylnaphthalen-1-yl)-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine;N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-2-amine;N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-1-amine
CID 161481713
N-(4-dibenzofuran-3-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393695
N-naphthalen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine
CID 155399634
N-(4-naphthalen-1-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine
CID 156573602

Frequently Asked Questions

What is the IUPAC name of 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine?
The IUPAC name of 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine (CID 147274546) is 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine.
What is the SMILES notation for 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine?
The canonical SMILES for 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine is CC(C)(C)c1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5cc(N(c6ccc(-c7ccc(C(C)(C)C)cc7)cc6)c6ccc7c(c6)oc6ccccc67)c6ccccc6c5O4)C4CC5CC(C4)CC3C5)c3ccc4c(c3)oc3ccccc34)cc2)cc1.
What is the InChIKey of 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine?
The InChIKey is CRCGHYMWGQMNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70N2O3/c1-80(2,3)56-27-19-52(20-28-56)54-23-31-60(32-24-54)83(63-35-38-68-66-14-9-11-17-74(66)85-77(68)47-63)62-37-40-76-71(46-62)82(58-42-50-41-51(44-58)45-59(82)43-50)72-49-73(65-13-7-8-16-70(65)79(72)87-76)84(64-36-39-69-67-15-10-12-18-75(67)86-78(69)48-64)61-33-25-55(26-34-61)53-21-29-57(30-22-53)81(4,5)6/h7-40,46-51,58-59H,41-45H2,1-6H3.
What are the key properties of 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine?
5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine has a molecular weight of 1131.47 g/mol, XLogP of 23.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N',9-N'-bis[4-(4-tert-butylphenyl)phenyl]-5-N',9-N'-di(dibenzofuran-3-yl)spiro[adamantane-2,7'-benzo[c]xanthene]-5',9'-diamine is sourced from PubChem (CID 147274546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).