9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

C233H150N6 — CID 160787595

IUPAC9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-n6c7ccccc7c7cccc5c76)cc4)c4ccccc4-c4cccc(-c5ccccc5)c4)cc3)cc2)cc1.c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c2)cc1.c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc1
InChIInChI=1S/C80H50N2.C80H52N2.C73H48N2/c1-2-20-51(21-3-1)53-22-18-23-55(48-53)58-24-8-15-37-75(58)81(57-45-47-64-62-28-6-12-33-69(62)79(74(64)50-57)67-31-10-4-25-59(67)60-26-5-11-32-68(60)79)56-43-40-52(41-44-56)54-42-46-63-61-27-7-13-34-70(61)80(73(63)49-54)71-35-14-17-39-77(71)82-76-38-16-9-29-65(76)66-30-19-36-72(80)78(66)82;1-4-22-53(23-5-1)55-24-20-25-57(50-55)62-30-12-17-39-75(62)81(61-47-49-66-63-31-10-14-35-69(63)79(74(66)52-61,58-26-6-2-7-27-58)59-28-8-3-9-29-59)60-45-42-54(43-46-60)56-44-48-65-64-32-11-15-36-70(64)80(73(65)51-56)71-37-16-19-41-77(71)82-76-40-18-13-33-67(76)68-34-21-38-72(80)78(68)82;1-3-17-49(18-4-1)51-33-35-52(36-34-51)53-37-42-58(43-38-53)74(69-30-12-8-23-60(69)57-22-15-21-55(47-57)50-19-5-2-6-20-50)59-44-39-54(40-45-59)56-41-46-62-61-24-7-10-27-65(61)73(68(62)48-56)66-28-11-14-32-71(66)75-70-31-13-9-25-63(70)64-26-16-29-67(73)72(64)75/h1-50H;1-52H;1-48H
InChIKeySBKINRUSWLQGPL-UHFFFAOYSA-N
MW3033.80 g/mol
LogP59.83
Rot. Bonds22

About 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine

9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 160787595) has the molecular formula C233H150N6 and a molecular weight of 3033.80 g/mol. Its IUPAC name is 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound Name9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID160787595
Molecular FormulaC233H150N6
Molecular Weight3033.80 g/mol
Exact Mass3031.19
IUPAC Name9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-n6c7ccccc7c7cccc5c76)cc4)c4ccccc4-c4cccc(-c5ccccc5)c4)cc3)cc2)cc1.c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c2)cc1.c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc1
InChIInChI=1S/C80H50N2.C80H52N2.C73H48N2/c1-2-20-51(21-3-1)53-22-18-23-55(48-53)58-24-8-15-37-75(58)81(57-45-47-64-62-28-6-12-33-69(62)79(74(64)50-57)67-31-10-4-25-59(67)60-26-5-11-32-68(60)79)56-43-40-52(41-44-56)54-42-46-63-61-27-7-13-34-70(61)80(73(63)49-54)71-35-14-17-39-77(71)82-76-38-16-9-29-65(76)66-30-19-36-72(80)78(66)82;1-4-22-53(23-5-1)55-24-20-25-57(50-55)62-30-12-17-39-75(62)81(61-47-49-66-63-31-10-14-35-69(63)79(74(66)52-61,58-26-6-2-7-27-58)59-28-8-3-9-29-59)60-45-42-54(43-46-60)56-44-48-65-64-32-11-15-36-70(64)80(73(65)51-56)71-37-16-19-41-77(71)82-76-40-18-13-33-67(76)68-34-21-38-72(80)78(68)82;1-3-17-49(18-4-1)51-33-35-52(36-34-51)53-37-42-58(43-38-53)74(69-30-12-8-23-60(69)57-22-15-21-55(47-57)50-19-5-2-6-20-50)59-44-39-54(40-45-59)56-41-46-62-61-24-7-10-27-65(61)73(68(62)48-56)66-28-11-14-32-71(66)75-70-31-13-9-25-63(70)64-26-16-29-67(73)72(64)75/h1-50H;1-52H;1-48H
InChIKeySBKINRUSWLQGPL-UHFFFAOYSA-N
XLogP59.83
TPSA24.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms239
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003033.80
LogP ≤ 559.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 160787595) is 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-n6c7ccccc7c7cccc5c76)cc4)c4ccccc4-c4cccc(-c5ccccc5)c4)cc3)cc2)cc1.c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c2)cc1.c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc1.
What is the InChIKey of 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is SBKINRUSWLQGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H50N2.C80H52N2.C73H48N2/c1-2-20-51(21-3-1)53-22-18-23-55(48-53)58-24-8-15-37-75(58)81(57-45-47-64-62-28-6-12-33-69(62)79(74(64)50-57)67-31-10-4-25-59(67)60-26-5-11-32-68(60)79)56-43-40-52(41-44-56)54-42-46-63-61-27-7-13-34-70(61)80(73(63)49-54)71-35-14-17-39-77(71)82-76-38-16-9-29-65(76)66-30-19-36-72(80)78(66)82;1-4-22-53(23-5-1)55-24-20-25-57(50-55)62-30-12-17-39-75(62)81(61-47-49-66-63-31-10-14-35-69(63)79(74(66)52-61,58-26-6-2-7-27-58)59-28-8-3-9-29-59)60-45-42-54(43-46-60)56-44-48-65-64-32-11-15-36-70(64)80(73(65)51-56)71-37-16-19-41-77(71)82-76-40-18-13-33-67(76)68-34-21-38-72(80)78(68)82;1-3-17-49(18-4-1)51-33-35-52(36-34-51)53-37-42-58(43-38-53)74(69-30-12-8-23-60(69)57-22-15-21-55(47-57)50-19-5-2-6-20-50)59-44-39-54(40-45-59)56-41-46-62-61-24-7-10-27-65(61)73(68(62)48-56)66-28-11-14-32-71(66)75-70-31-13-9-25-63(70)64-26-16-29-67(73)72(64)75/h1-50H;1-52H;1-48H.
What are the key properties of 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine?
9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 3033.80 g/mol, XLogP of 59.83, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diphenyl-N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)fluoren-2-amine;2-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline;N-[2-(3-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 160787595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).