1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine

C96H64N2 — CID 170152967

IUPAC1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine
SMILESc1cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c1
InChIInChI=1S/C96H64N2/c1-7-22-87-79(16-1)80-17-2-8-23-88(80)95(87)91-26-11-5-20-83(91)85-54-44-71(58-93(85)95)65-40-50-75(51-41-65)97(73-46-36-63(37-47-73)69-34-30-61-28-32-67(61)56-69)77-14-13-15-78(60-77)98(74-48-38-64(39-49-74)70-35-31-62-29-33-68(62)57-70)76-52-42-66(43-53-76)72-45-55-86-84-21-6-12-27-92(84)96(94(86)59-72)89-24-9-3-18-81(89)82-19-4-10-25-90(82)96/h1-27,30-31,34-60H,28-29,32-33H2
InChIKeyUCOFRFITUDESQJ-UHFFFAOYSA-N
MW1245.58 g/mol
LogP24.18
Rot. Bonds10

About 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine

1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine (PubChem CID 170152967) has the molecular formula C96H64N2 and a molecular weight of 1245.58 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine
PubChem CID170152967
Molecular FormulaC96H64N2
Molecular Weight1245.58 g/mol
Exact Mass1244.51
IUPAC Name1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine
SMILESc1cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c1
InChIInChI=1S/C96H64N2/c1-7-22-87-79(16-1)80-17-2-8-23-88(80)95(87)91-26-11-5-20-83(91)85-54-44-71(58-93(85)95)65-40-50-75(51-41-65)97(73-46-36-63(37-47-73)69-34-30-61-28-32-67(61)56-69)77-14-13-15-78(60-77)98(74-48-38-64(39-49-74)70-35-31-62-29-33-68(62)57-70)76-52-42-66(43-53-76)72-45-55-86-84-21-6-12-27-92(84)96(94(86)59-72)89-24-9-3-18-81(89)82-19-4-10-25-90(82)96/h1-27,30-31,34-60H,28-29,32-33H2
InChIKeyUCOFRFITUDESQJ-UHFFFAOYSA-N
XLogP24.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.58
LogP ≤ 524.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine with MolForge

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Related Compounds

1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
CID 170152963
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
2-N,7-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine
CID 140895854
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)-5-[2'-(N-(4-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]benzene-1,3-diamine
CID 121361274
2'-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 167177680
2-N,2-N,2-N'-tris(4-phenylphenyl)-2-N'-[4-[3-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2,2'-diamine
CID 138662093
N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2'-amine
CID 121423944
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
1-N,1-N,3-N,3-N-tetraphenyl-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
CID 144781112
2-N-[7-(N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]anilino)-9,9-dimethylfluoren-2-yl]-2-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 118065693
N-phenyl-N-(4-triphenylen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134567998
N-phenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]triphenylen-2-amine
CID 134568039

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine (CID 170152967) is 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine is c1cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c1.
What is the InChIKey of 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine?
The InChIKey is UCOFRFITUDESQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H64N2/c1-7-22-87-79(16-1)80-17-2-8-23-88(80)95(87)91-26-11-5-20-83(91)85-54-44-71(58-93(85)95)65-40-50-75(51-41-65)97(73-46-36-63(37-47-73)69-34-30-61-28-32-67(61)56-69)77-14-13-15-78(60-77)98(74-48-38-64(39-49-74)70-35-31-62-29-33-68(62)57-70)76-52-42-66(43-53-76)72-45-55-86-84-21-6-12-27-92(84)96(94(86)59-72)89-24-9-3-18-81(89)82-19-4-10-25-90(82)96/h1-27,30-31,34-60H,28-29,32-33H2.
What are the key properties of 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine?
1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine has a molecular weight of 1245.58 g/mol, XLogP of 24.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 170152967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).