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

C84H78N2O — CID 162698410

IUPAC5-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
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccc4ccccc4c2-3)c2ccc3c(c2)C2(c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6c(c5)C(C)(C)c5ccc7ccccc7c5-6)c5ccccc5c4O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C84H78N2O/c1-80(2,3)54-25-29-58(30-26-54)85(60-33-36-67-71(46-60)82(7,8)69-38-23-52-17-11-13-19-63(52)77(67)69)61-35-40-76-73(48-61)84(56-42-50-41-51(44-56)45-57(84)43-50)74-49-75(65-21-15-16-22-66(65)79(74)87-76)86(59-31-27-55(28-32-59)81(4,5)6)62-34-37-68-72(47-62)83(9,10)70-39-24-53-18-12-14-20-64(53)78(68)70/h11-40,46-51,56-57H,41-45H2,1-10H3
InChIKeyICCYOANUQLTKMQ-UHFFFAOYSA-N
MW1131.56 g/mol
LogP23.14
Rot. Bonds6

About 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

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 (PubChem CID 162698410) has the molecular formula C84H78N2O and a molecular weight of 1131.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID162698410
Molecular FormulaC84H78N2O
Molecular Weight1131.56 g/mol
Exact Mass1130.61
IUPAC Name5-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
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccc4ccccc4c2-3)c2ccc3c(c2)C2(c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6c(c5)C(C)(C)c5ccc7ccccc7c5-6)c5ccccc5c4O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C84H78N2O/c1-80(2,3)54-25-29-58(30-26-54)85(60-33-36-67-71(46-60)82(7,8)69-38-23-52-17-11-13-19-63(52)77(67)69)61-35-40-76-73(48-61)84(56-42-50-41-51(44-56)45-57(84)43-50)74-49-75(65-21-15-16-22-66(65)79(74)87-76)86(59-31-27-55(28-32-59)81(4,5)6)62-34-37-68-72(47-62)83(9,10)70-39-24-53-18-12-14-20-64(53)78(68)70/h11-40,46-51,56-57H,41-45H2,1-10H3
InChIKeyICCYOANUQLTKMQ-UHFFFAOYSA-N
XLogP23.14
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.56
LogP ≤ 523.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
N-[4-(4-tert-butylphenyl)phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
CID 163885225
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(7,7-dimethylbenzo[g]fluoren-9-yl)-7,7-dimethylbenzo[g]fluoren-9-amine
CID 90272762
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-N-phenanthren-9-ylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 158875023
7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-tert-butylphenyl)benzo[c]fluorene-5,9-diamine
CID 134432693
N-(8,8-dimethylindeno[1,2-a]oxanthren-10-yl)-8,8-dimethyl-N-naphthalen-1-ylindeno[1,2-a]oxanthren-10-amine
CID 118081342
9,9-dimethyl-N-naphthalen-1-yl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-2-amine
CID 168744605
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567394
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
CID 156568019
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccc4ccccc4c2-3)c2ccc3c(c2)C2(c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc6c(c5)C(C)(C)c5ccc7ccccc7c5-6)c5ccccc5c4O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 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?
The InChIKey is ICCYOANUQLTKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78N2O/c1-80(2,3)54-25-29-58(30-26-54)85(60-33-36-67-71(46-60)82(7,8)69-38-23-52-17-11-13-19-63(52)77(67)69)61-35-40-76-73(48-61)84(56-42-50-41-51(44-56)45-57(84)43-50)74-49-75(65-21-15-16-22-66(65)79(74)87-76)86(59-31-27-55(28-32-59)81(4,5)6)62-34-37-68-72(47-62)83(9,10)70-39-24-53-18-12-14-20-64(53)78(68)70/h11-40,46-51,56-57H,41-45H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1131.56 g/mol, XLogP of 23.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162698410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).