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

C78H66F2N4O — CID 134165330

IUPAC5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-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)c4ncc(C(C)(C)C)cc4-c4ccccc4)cc2C32c3cccc(F)c3-c3c(F)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C78H66F2N4O/c1-47-41-58(48-21-13-11-14-22-48)74(81-45-47)84(54-37-33-51(34-38-54)76(5,6)7)66-44-63-68(72-69(66)57-25-17-18-30-67(57)85-72)56-40-39-55(43-62(56)78(63)60-26-19-28-64(79)70(60)71-61(78)27-20-29-65(71)80)83(53-35-31-50(32-36-53)75(2,3)4)73-59(49-23-15-12-16-24-49)42-52(46-82-73)77(8,9)10/h11-46H,1-10H3
InChIKeyVCKAQSALPHYWBX-UHFFFAOYSA-N
MW1113.41 g/mol
LogP21.47
Rot. Bonds8

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

5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (PubChem CID 134165330) has the molecular formula C78H66F2N4O and a molecular weight of 1113.41 g/mol. Its IUPAC name is 5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-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)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine
PubChem CID134165330
Molecular FormulaC78H66F2N4O
Molecular Weight1113.41 g/mol
Exact Mass1112.52
IUPAC Name5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-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)c4ncc(C(C)(C)C)cc4-c4ccccc4)cc2C32c3cccc(F)c3-c3c(F)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C78H66F2N4O/c1-47-41-58(48-21-13-11-14-22-48)74(81-45-47)84(54-37-33-51(34-38-54)76(5,6)7)66-44-63-68(72-69(66)57-25-17-18-30-67(57)85-72)56-40-39-55(43-62(56)78(63)60-26-19-28-64(79)70(60)71-61(78)27-20-29-65(71)80)83(53-35-31-50(32-36-53)75(2,3)4)73-59(49-23-15-12-16-24-49)42-52(46-82-73)77(8,9)10/h11-46H,1-10H3
InChIKeyVCKAQSALPHYWBX-UHFFFAOYSA-N
XLogP21.47
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.41
LogP ≤ 521.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-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)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-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)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine (CID 134165330) is 5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-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)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-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)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-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)c4ncc(C(C)(C)C)cc4-c4ccccc4)cc2C32c3cccc(F)c3-c3c(F)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
The InChIKey is VCKAQSALPHYWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H66F2N4O/c1-47-41-58(48-21-13-11-14-22-48)74(81-45-47)84(54-37-33-51(34-38-54)76(5,6)7)66-44-63-68(72-69(66)57-25-17-18-30-67(57)85-72)56-40-39-55(43-62(56)78(63)60-26-19-28-64(79)70(60)71-61(78)27-20-29-65(71)80)83(53-35-31-50(32-36-53)75(2,3)4)73-59(49-23-15-12-16-24-49)42-52(46-82-73)77(8,9)10/h11-46H,1-10H3.
What are the key properties of 5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine?
5-N',9-N'-bis(4-tert-butylphenyl)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine has a molecular weight of 1113.41 g/mol, XLogP of 21.47, 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)-9-N'-(5-tert-butyl-3-phenyl-2-pyridinyl)-4,5-difluoro-5-N'-(5-methyl-3-phenyl-2-pyridinyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5',9'-diamine is sourced from PubChem (CID 134165330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).