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

C78H64N2O2S2 — CID 162698368

IUPAC8-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
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)sc2cc4c(cc23)-c2cc3sc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)oc6ccccc67)ccc5c3cc2C42C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C78H64N2O2S2/c1-76(2,3)46-15-19-50(20-16-46)79(52-23-27-58-56-11-7-9-13-68(56)81-70(58)36-52)54-25-29-60-64-40-62-63-42-74-65(41-66(63)78(67(62)43-75(64)84-72(60)38-54)48-32-44-31-45(34-48)35-49(78)33-44)61-30-26-55(39-73(61)83-74)80(51-21-17-47(18-22-51)77(4,5)6)53-24-28-59-57-12-8-10-14-69(57)82-71(59)37-53/h7-30,36-45,48-49H,31-35H2,1-6H3
InChIKeyKFBCAHWQYSDMMN-UHFFFAOYSA-N
MW1125.52 g/mol
LogP23.48
Rot. Bonds6

About 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

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 (PubChem CID 162698368) has the molecular formula C78H64N2O2S2 and a molecular weight of 1125.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID162698368
Molecular FormulaC78H64N2O2S2
Molecular Weight1125.52 g/mol
Exact Mass1124.44
IUPAC Name8-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
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)sc2cc4c(cc23)-c2cc3sc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)oc6ccccc67)ccc5c3cc2C42C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C78H64N2O2S2/c1-76(2,3)46-15-19-50(20-16-46)79(52-23-27-58-56-11-7-9-13-68(56)81-70(58)36-52)54-25-29-60-64-40-62-63-42-74-65(41-66(63)78(67(62)43-75(64)84-72(60)38-54)48-32-44-31-45(34-48)35-49(78)33-44)61-30-26-55(39-73(61)83-74)80(51-21-17-47(18-22-51)77(4,5)6)53-24-28-59-57-12-8-10-14-69(57)82-71(59)37-53/h7-30,36-45,48-49H,31-35H2,1-6H3
InChIKeyKFBCAHWQYSDMMN-UHFFFAOYSA-N
XLogP23.48
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.52
LogP ≤ 523.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylaniline;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-3-amine;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-3-amine
CID 158482387
N,N-di(spiro[adamantane-2,9'-fluorene]-2'-yl)dibenzofuran-3-amine
CID 168722758
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
12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,2'-adamantane]-12,18-diamine
CID 163809941
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
CID 156568022
N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-dibenzofuran-3-yl-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-2-amine;N-dibenzofuran-3-yl-9-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-3-amine;N-dibenzofuran-3-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-dibenzothiophen-3-yl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine
CID 163969722
N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzofuran-2-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzofuran-3-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-3-amine
CID 163870746
N,N-diphenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-3-amine
CID 163764873
N-dibenzofuran-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-dibenzothiophen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine;N-(3-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)dibenzofuran-3-amine
CID 159274330
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
9,9-dimethyl-N-(2-phenylphenyl)-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]fluoren-2-amine;N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylnaphthalen-1-yl)dibenzothiophen-2-amine;N-(4-phenylphenyl)-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 158275834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)sc2cc4c(cc23)-c2cc3sc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)oc6ccccc67)ccc5c3cc2C42C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 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?
The InChIKey is KFBCAHWQYSDMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64N2O2S2/c1-76(2,3)46-15-19-50(20-16-46)79(52-23-27-58-56-11-7-9-13-68(56)81-70(58)36-52)54-25-29-60-64-40-62-63-42-74-65(41-66(63)78(67(62)43-75(64)84-72(60)38-54)48-32-44-31-45(34-48)35-49(78)33-44)61-30-26-55(39-73(61)83-74)80(51-21-17-47(18-22-51)77(4,5)6)53-24-28-59-57-12-8-10-14-69(57)82-71(59)37-53/h7-30,36-45,48-49H,31-35H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1125.52 g/mol, XLogP of 23.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162698368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).