5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine

C64H58N4O — CID 165062792

IUPAC5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
SMILESCc1cnc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ncccc4-c4ccccc4)cc2C3(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C64H58N4O/c1-41-37-52(43-21-14-11-15-22-43)61(66-40-41)68(47-32-28-45(29-33-47)63(5,6)7)55-39-54-57(59-58(55)51-23-16-17-25-56(51)69-59)50-35-34-48(38-53(50)64(54,8)9)67(46-30-26-44(27-31-46)62(2,3)4)60-49(24-18-36-65-60)42-19-12-10-13-20-42/h10-40H,1-9H3
InChIKeyXGXKQLVIWBZCEB-UHFFFAOYSA-N
MW899.19 g/mol
LogP17.86
Rot. Bonds8

About 5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine

5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine (PubChem CID 165062792) has the molecular formula C64H58N4O and a molecular weight of 899.19 g/mol. Its IUPAC name is 5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine.

Molecular Properties

Compound Name5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
PubChem CID165062792
Molecular FormulaC64H58N4O
Molecular Weight899.19 g/mol
Exact Mass898.46
IUPAC Name5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
SMILESCc1cnc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ncccc4-c4ccccc4)cc2C3(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C64H58N4O/c1-41-37-52(43-21-14-11-15-22-43)61(66-40-41)68(47-32-28-45(29-33-47)63(5,6)7)55-39-54-57(59-58(55)51-23-16-17-25-56(51)69-59)50-35-34-48(38-53(50)64(54,8)9)67(46-30-26-44(27-31-46)62(2,3)4)60-49(24-18-36-65-60)42-19-12-10-13-20-42/h10-40H,1-9H3
InChIKeyXGXKQLVIWBZCEB-UHFFFAOYSA-N
XLogP17.86
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.19
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[7,7-bis(3-fluorophenyl)fluoreno[4,3-b][1]benzofuran-5-yl]-N-(4-tert-butylphenyl)-5-methyl-3-phenylpyridin-2-amine
CID 129130297
5-N',9-N'-bis(4-tert-butylphenyl)-5-N',9-N'-bis[5-methyl-3-(4-methylphenyl)-2-pyridinyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine;5-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-5-N',9-N'-bis(4-methylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine;5-N',9-N'-bis(9,9-dimethylfluoren-2-yl)-5-N',9-N'-bis(2-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine;5-N',9-N'-bis(4-methylphenyl)-5-N',9-N'-bis[4-(2-methylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine;5-N',9-N'-bis(2-methylphenyl)-5-N',9-N'-bis(6-phenylnaphthalen-2-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine;5-N',9-N'-di(dibenzofuran-4-yl)-5-N',9-N'-bis(2-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
CID 157493728
3-tert-butyl-7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 146523172
12-N,18-N-bis(4-tert-butylphenyl)-3'-methyl-12-N,18-N-bis(4-naphthalen-2-ylphenyl)spiro[4,26-dioxaheptacyclo[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-15,9'-indeno[2,1-b]pyridine]-12,18-diamine;5-N,9-N-bis(4-tert-butylphenyl)-3'-methyl-5-N,9-N-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,9'-indeno[2,1-b]pyridine]-5,9-diamine
CID 158172755
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
9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis[5-methyl-3-(4-methylphenyl)-2-pyridinyl]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;9-N,15-N-bis(4-ethylphenyl)-9-N,15-N-bis(5-phenylnaphthalen-2-yl)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;9-N,15-N-bis(4-methylphenyl)-9-N,15-N-bis[4-(2-methylphenyl)phenyl]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 160811020
N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-14,14-dimethyl-11-(2-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 138569790
6-N,6-N,31-N,31-N-tetrakis(4-tert-butylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,8,10,12,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561474
17,17,34,34-tetramethyl-14-N,31-N-diphenyl-14-N,31-N-bis(2-phenylphenyl)-6,23-dioxanonacyclo[18.14.0.03,18.04,16.05,13.07,12.021,33.022,30.024,29]tetratriaconta-1(20),2,4,7,9,11,13,15,18,21,24,26,28,30,32-pentadecaene-14,31-diamine
CID 134561249
N-(7,7-dimethyl-5-phenylfluoreno[5,6-b][1]benzofuran-9-yl)-7,7-dimethyl-5-phenyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 155088779
5-N,9-N-bis(4-tert-butylphenyl)-5',6',7',8'-tetradeuterio-3'-methyl-5-N,9-N-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzofuran-7,9'-indeno[2,1-b]pyridine]-5,9-diamine;12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-phenylspiro[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 158633808

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine?
The IUPAC name of 5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine (CID 165062792) is 5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine.
What is the SMILES notation for 5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine?
The canonical SMILES for 5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine is Cc1cnc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4oc5ccccc5c24)-c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ncccc4-c4ccccc4)cc2C3(C)C)c(-c2ccccc2)c1.
What is the InChIKey of 5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine?
The InChIKey is XGXKQLVIWBZCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N4O/c1-41-37-52(43-21-14-11-15-22-43)61(66-40-41)68(47-32-28-45(29-33-47)63(5,6)7)55-39-54-57(59-58(55)51-23-16-17-25-56(51)69-59)50-35-34-48(38-53(50)64(54,8)9)67(46-30-26-44(27-31-46)62(2,3)4)60-49(24-18-36-65-60)42-19-12-10-13-20-42/h10-40H,1-9H3.
What are the key properties of 5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine?
5-N,9-N-bis(4-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine has a molecular weight of 899.19 g/mol, XLogP of 17.86, 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-tert-butylphenyl)-7,7-dimethyl-5-N-(5-methyl-3-phenyl-2-pyridinyl)-9-N-(3-phenyl-2-pyridinyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine is sourced from PubChem (CID 165062792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).