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

C86H72F2N4O — CID 162698564

IUPAC10-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
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3cc(N(c4ccc(F)cc4)c4cc5c(c6ccccc46)Oc4c(cc(N(c6ccc(F)cc6)c6ccc7c(c6)c6ccccc6n7-c6ccc(C(C)(C)C)cc6)c6ccccc46)C54C5CC6CC(C5)CC4C6)ccc32)cc1
InChIInChI=1S/C86H72F2N4O/c1-84(2,3)54-23-31-62(32-24-54)91-76-21-13-11-17-68(76)72-48-64(39-41-78(72)91)89(60-35-27-58(87)28-36-60)80-50-74-82(70-19-9-7-15-66(70)80)93-83-71-20-10-8-16-67(71)81(51-75(83)86(74)56-44-52-43-53(46-56)47-57(86)45-52)90(61-37-29-59(88)30-38-61)65-40-42-79-73(49-65)69-18-12-14-22-77(69)92(79)63-33-25-55(26-34-63)85(4,5)6/h7-42,48-53,56-57H,43-47H2,1-6H3
InChIKeySSAQUFXBNOZJMZ-UHFFFAOYSA-N
MW1215.54 g/mol
LogP23.85
Rot. Bonds8

About 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

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 (PubChem CID 162698564) has the molecular formula C86H72F2N4O and a molecular weight of 1215.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID162698564
Molecular FormulaC86H72F2N4O
Molecular Weight1215.54 g/mol
Exact Mass1214.57
IUPAC Name10-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
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3cc(N(c4ccc(F)cc4)c4cc5c(c6ccccc46)Oc4c(cc(N(c6ccc(F)cc6)c6ccc7c(c6)c6ccccc6n7-c6ccc(C(C)(C)C)cc6)c6ccccc46)C54C5CC6CC(C5)CC4C6)ccc32)cc1
InChIInChI=1S/C86H72F2N4O/c1-84(2,3)54-23-31-62(32-24-54)91-76-21-13-11-17-68(76)72-48-64(39-41-78(72)91)89(60-35-27-58(87)28-36-60)80-50-74-82(70-19-9-7-15-66(70)80)93-83-71-20-10-8-16-67(71)81(51-75(83)86(74)56-44-52-43-53(46-56)47-57(86)45-52)90(61-37-29-59(88)30-38-61)65-40-42-79-73(49-65)69-18-12-14-22-77(69)92(79)63-33-25-55(26-34-63)85(4,5)6/h7-42,48-53,56-57H,43-47H2,1-6H3
InChIKeySSAQUFXBNOZJMZ-UHFFFAOYSA-N
XLogP23.85
TPSA25.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.54
LogP ≤ 523.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
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
N-tert-butyl-9-(4-tert-butylphenyl)-N-(4-fluorophenyl)carbazol-3-amine
CID 162698374
9-phenyl-N-(2-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)carbazol-3-amine
CID 156573696
9-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-4'-ylcarbazol-2-amine;9-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-4'-ylcarbazol-3-amine;N-[4-(4-phenylphenyl)phenyl]-N-spiro[adamantane-2,9'-fluorene]-4'-yldibenzofuran-2-amine
CID 162170787
9-(4-fluorophenyl)-N-[4-[4-[4-(4-fluorophenyl)-N-[9-(4-fluorophenyl)carbazol-3-yl]anilino]phenyl]phenyl]-N-[4-(4-fluorophenyl)phenyl]carbazol-3-amine
CID 59844874
1-N,4-N-bis(4-fluorophenyl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 58983384
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-carbazol-9-ylphenyl)-10',10'-diphenyl-N-(2-phenylphenyl)spiro[adamantane-2,9'-anthracene]-2'-amine
CID 158024672
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene]-4'-amine
CID 160744068
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
N-(4-carbazol-9-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-2'-yldibenzothiophen-2-amine
CID 155399719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-n2c3ccccc3c3cc(N(c4ccc(F)cc4)c4cc5c(c6ccccc46)Oc4c(cc(N(c6ccc(F)cc6)c6ccc7c(c6)c6ccccc6n7-c6ccc(C(C)(C)C)cc6)c6ccccc46)C54C5CC6CC(C5)CC4C6)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is SSAQUFXBNOZJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72F2N4O/c1-84(2,3)54-23-31-62(32-24-54)91-76-21-13-11-17-68(76)72-48-64(39-41-78(72)91)89(60-35-27-58(87)28-36-60)80-50-74-82(70-19-9-7-15-66(70)80)93-83-71-20-10-8-16-67(71)81(51-75(83)86(74)56-44-52-43-53(46-56)47-57(86)45-52)90(61-37-29-59(88)30-38-61)65-40-42-79-73(49-65)69-18-12-14-22-77(69)92(79)63-33-25-55(26-34-63)85(4,5)6/h7-42,48-53,56-57H,43-47H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1215.54 g/mol, XLogP of 23.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162698564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).