5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine

C63H55FN4O — CID 126708438

IUPAC5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
SMILESCC1=CC=C(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(F)cc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cn4)c4c(oc5ccccc54)c2-3)NC1
InChIInChI=1S/C63H55FN4O/c1-38-17-31-56(65-36-38)67(43-24-19-40(20-25-43)61(3,4)5)45-28-30-48-52(34-45)63(50-15-11-9-13-46(50)47-29-23-42(64)33-51(47)63)53-35-54(59-49-14-10-12-16-55(49)69-60(59)58(48)53)68(57-32-18-39(2)37-66-57)44-26-21-41(22-27-44)62(6,7)8/h9-35,37,65H,36H2,1-8H3
InChIKeyRALOCSVJHCYQNS-UHFFFAOYSA-N
MW903.16 g/mol
LogP16.37
Rot. Bonds6

About 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine

5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (PubChem CID 126708438) has the molecular formula C63H55FN4O and a molecular weight of 903.16 g/mol. Its IUPAC name is 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine.

Molecular Properties

Compound Name5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
PubChem CID126708438
Molecular FormulaC63H55FN4O
Molecular Weight903.16 g/mol
Exact Mass902.44
IUPAC Name5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
SMILESCC1=CC=C(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(F)cc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cn4)c4c(oc5ccccc54)c2-3)NC1
InChIInChI=1S/C63H55FN4O/c1-38-17-31-56(65-36-38)67(43-24-19-40(20-25-43)61(3,4)5)45-28-30-48-52(34-45)63(50-15-11-9-13-46(50)47-29-23-42(64)33-51(47)63)53-35-54(59-49-14-10-12-16-55(49)69-60(59)58(48)53)68(57-32-18-39(2)37-66-57)44-26-21-41(22-27-44)62(6,7)8/h9-35,37,65H,36H2,1-8H3
InChIKeyRALOCSVJHCYQNS-UHFFFAOYSA-N
XLogP16.37
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.16
LogP ≤ 516.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
The IUPAC name of 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (CID 126708438) is 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine.
What is the SMILES notation for 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
The canonical SMILES for 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine is CC1=CC=C(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(F)cc42)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)cn4)c4c(oc5ccccc54)c2-3)NC1.
What is the InChIKey of 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
The InChIKey is RALOCSVJHCYQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55FN4O/c1-38-17-31-56(65-36-38)67(43-24-19-40(20-25-43)61(3,4)5)45-28-30-48-52(34-45)63(50-15-11-9-13-46(50)47-29-23-42(64)33-51(47)63)53-35-54(59-49-14-10-12-16-55(49)69-60(59)58(48)53)68(57-32-18-39(2)37-66-57)44-26-21-41(22-27-44)62(6,7)8/h9-35,37,65H,36H2,1-8H3.
What are the key properties of 5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
5-N',9-N'-bis(4-tert-butylphenyl)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine has a molecular weight of 903.16 g/mol, XLogP of 16.37, 6 rotatable bonds, 1 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)-2-fluoro-9-N'-(3-methyl-1,2-dihydropyridin-6-yl)-5-N'-(5-methyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine is sourced from PubChem (CID 126708438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).