5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine

C72H72N2O — CID 131993049

IUPAC5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
SMILESCC(C)(C)c1ccc(N(C2=CCC(C)(C(C)(C)C)C=C2)c2cc3c(c4oc5ccccc5c24)-c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C72H72N2O/c1-67(2,3)46-26-32-49(33-27-46)73(50-34-28-47(29-35-50)68(4,5)6)53-38-39-56-60(44-53)72(58-23-17-14-20-54(58)55-21-15-18-24-59(55)72)61-45-62(65-57-22-16-19-25-63(57)75-66(65)64(56)61)74(51-36-30-48(31-37-51)69(7,8)9)52-40-42-71(13,43-41-52)70(10,11)12/h14-42,44-45H,43H2,1-13H3
InChIKeyJXVZZNUJSLSEDK-UHFFFAOYSA-N
MW981.38 g/mol
LogP20.33
Rot. Bonds6

About 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine

5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (PubChem CID 131993049) has the molecular formula C72H72N2O and a molecular weight of 981.38 g/mol. Its IUPAC name is 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine.

Molecular Properties

Compound Name5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
PubChem CID131993049
Molecular FormulaC72H72N2O
Molecular Weight981.38 g/mol
Exact Mass980.56
IUPAC Name5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
SMILESCC(C)(C)c1ccc(N(C2=CCC(C)(C(C)(C)C)C=C2)c2cc3c(c4oc5ccccc5c24)-c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C72H72N2O/c1-67(2,3)46-26-32-49(33-27-46)73(50-34-28-47(29-35-50)68(4,5)6)53-38-39-56-60(44-53)72(58-23-17-14-20-54(58)55-21-15-18-24-59(55)72)61-45-62(65-57-22-16-19-25-63(57)75-66(65)64(56)61)74(51-36-30-48(31-37-51)69(7,8)9)52-40-42-71(13,43-41-52)70(10,11)12/h14-42,44-45H,43H2,1-13H3
InChIKeyJXVZZNUJSLSEDK-UHFFFAOYSA-N
XLogP20.33
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.38
LogP ≤ 520.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine with MolForge

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Related Compounds

5-N',9-N'-bis(4-tert-butylphenyl)-5-N'-(4-phenylcyclohexa-1,5-dien-1-yl)-9-N'-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
CID 126632927
5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(3,5-dimethylphenyl)-5-N'-(4-methylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
CID 165053097
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
CID 118688084
6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-trimethylsilylphenyl)spiro[20-oxa-16-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-9,9'-fluorene]-6,12-diamine
CID 140764936
5-N,9-N-bis(4-tert-butylphenyl)-7,7-diphenyl-5-N,9-N-bis(4-trimethylsilylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 140775776
N-(4-tert-butylphenyl)-N-(2,4-diphenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-amine
CID 129130259
11-N,17-N-bis(4-tert-butylphenyl)-11-N,17-N-bis[4-(2-fluorophenyl)phenyl]spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-14,9'-fluorene]-11,17-diamine
CID 126632935
5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(3-dibenzofuran-4-yl-5-methyl-2-pyridinyl)-5-N'-(3-dibenzofuran-4-yl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
CID 126632930
7-[4-[bis(4-tert-butylphenyl)-methylsilyl]phenyl]-5-N,9-N,7-tris(4-tert-butylphenyl)-5-N,9-N-diphenylfluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 163567021
5-N,5-N,9-N,9-N-tetrakis(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 146523096
12-N,18-N,18-N-tris(4-tert-butylphenyl)-12-N-naphthalen-2-ylspiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 162712218
12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 171732031

Frequently Asked Questions

What is the IUPAC name of 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
The IUPAC name of 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (CID 131993049) is 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine.
What is the SMILES notation for 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
The canonical SMILES for 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine is CC(C)(C)c1ccc(N(C2=CCC(C)(C(C)(C)C)C=C2)c2cc3c(c4oc5ccccc5c24)-c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
The InChIKey is JXVZZNUJSLSEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72N2O/c1-67(2,3)46-26-32-49(33-27-46)73(50-34-28-47(29-35-50)68(4,5)6)53-38-39-56-60(44-53)72(58-23-17-14-20-54(58)55-21-15-18-24-59(55)72)61-45-62(65-57-22-16-19-25-63(57)75-66(65)64(56)61)74(51-36-30-48(31-37-51)69(7,8)9)52-40-42-71(13,43-41-52)70(10,11)12/h14-42,44-45H,43H2,1-13H3.
What are the key properties of 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine has a molecular weight of 981.38 g/mol, XLogP of 20.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N'-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-N',9-N',9-N'-tris(4-tert-butylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine is sourced from PubChem (CID 131993049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).