N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

C74H61N — CID 134415484

IUPACN-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4-c4ccccc4C5(c4ccc5c(c4)CC5)c4ccc5c(c4)CC5)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C74H61N/c1-71(2,3)52-33-38-59-60-39-34-53(72(4,5)6)44-67(60)74(66(59)43-52)63-19-12-10-17-58(63)61-40-37-57(45-68(61)74)75(56-35-29-47(30-36-56)46-15-8-7-9-16-46)69-22-14-21-65-70(69)62-18-11-13-20-64(62)73(65,54-31-27-48-23-25-50(48)41-54)55-32-28-49-24-26-51(49)42-55/h7-22,27-45H,23-26H2,1-6H3
InChIKeyPTWNKQXZNRYGLY-UHFFFAOYSA-N
MW964.31 g/mol
LogP18.32
Rot. Bonds6

About N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 134415484) has the molecular formula C74H61N and a molecular weight of 964.31 g/mol. Its IUPAC name is N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
PubChem CID134415484
Molecular FormulaC74H61N
Molecular Weight964.31 g/mol
Exact Mass963.48
IUPAC NameN-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4-c4ccccc4C5(c4ccc5c(c4)CC5)c4ccc5c(c4)CC5)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C74H61N/c1-71(2,3)52-33-38-59-60-39-34-53(72(4,5)6)44-67(60)74(66(59)43-52)63-19-12-10-17-58(63)61-40-37-57(45-68(61)74)75(56-35-29-47(30-36-56)46-15-8-7-9-16-46)69-22-14-21-65-70(69)62-18-11-13-20-64(62)73(65,54-31-27-48-23-25-50(48)41-54)55-32-28-49-24-26-51(49)42-55/h7-22,27-45H,23-26H2,1-6H3
InChIKeyPTWNKQXZNRYGLY-UHFFFAOYSA-N
XLogP18.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.31
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine with MolForge

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Related Compounds

2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 153307449
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 174159235
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 162363447
2',7'-ditert-butyl-N-(9,9-diphenylfluoren-2-yl)-N-[2-(4-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-4-amine
CID 174278515
2-N'-phenyl-4-N-(3-phenylphenyl)-2-N',4-N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915431
2-N'-phenyl-2-N'-(3-phenylphenyl)-4-N,4-N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915444
2,7-ditert-butyl-9-(3-tert-butylphenyl)-9-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)fluoren-4-amine
CID 177067762
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2-tert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177067157
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-2,7,7'-tritert-butyl-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 177066973
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 177067003
9-(4-tert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-5,9-bis(4-phenylphenyl)fluoren-2-amine
CID 155153830
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 121464380

Frequently Asked Questions

What is the IUPAC name of N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 134415484) is N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4-c4ccccc4C5(c4ccc5c(c4)CC5)c4ccc5c(c4)CC5)cc31)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is PTWNKQXZNRYGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61N/c1-71(2,3)52-33-38-59-60-39-34-53(72(4,5)6)44-67(60)74(66(59)43-52)63-19-12-10-17-58(63)61-40-37-57(45-68(61)74)75(56-35-29-47(30-36-56)46-15-8-7-9-16-46)69-22-14-21-65-70(69)62-18-11-13-20-64(62)73(65,54-31-27-48-23-25-50(48)41-54)55-32-28-49-24-26-51(49)42-55/h7-22,27-45H,23-26H2,1-6H3.
What are the key properties of N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine?
N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 964.31 g/mol, XLogP of 18.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 134415484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).