1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine

C150H164N2 — CID 58668861

IUPAC1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc3c(c21)C(CCCCCCCC)(CCCCCCCC)c1cc(-c2ccc4c(c2)C2(c5cc(-c6ccc(N(c7ccc(CCCC)cc7)c7ccc(N(c8ccc(CCCC)cc8)c8ccc(-c9ccc%10c(c9)C9(c%11cc(C)ccc%11-%10)c%10cc(C)c(C)cc%10-c%10cc(C)c(C)cc%109)cc8)cc7)cc6)ccc5-4)c4cc(C)c(C)cc4-c4cc(C)c(C)cc42)ccc1-3
InChIInChI=1S/C150H164N2/c1-17-23-29-33-37-41-81-147(82-42-38-34-30-24-18-2)135-85-99(7)48-74-127(135)129-79-80-130-128-78-60-115(95-136(128)148(146(130)145(129)147,83-43-39-35-31-25-19-3)84-44-40-36-32-26-20-4)116-59-77-126-125-76-58-114(97-143(125)150(144(126)98-116)140-93-107(15)103(11)89-133(140)134-90-104(12)108(16)94-141(134)150)112-55-67-120(68-56-112)152(118-63-51-110(52-64-118)46-28-22-6)122-71-69-121(70-72-122)151(117-61-49-109(50-62-117)45-27-21-5)119-65-53-111(54-66-119)113-57-75-124-123-73-47-100(8)86-137(123)149(142(124)96-113)138-91-105(13)101(9)87-131(138)132-88-102(10)106(14)92-139(132)149/h47-80,85-98H,17-46,81-84H2,1-16H3
InChIKeyQQJBZMVKPUVIJR-UHFFFAOYSA-N
MW1994.98 g/mol
LogP43.62
Rot. Bonds43

About 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine

1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine (PubChem CID 58668861) has the molecular formula C150H164N2 and a molecular weight of 1994.98 g/mol. Its IUPAC name is 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine
PubChem CID58668861
Molecular FormulaC150H164N2
Molecular Weight1994.98 g/mol
Exact Mass1993.29
IUPAC Name1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc3c(c21)C(CCCCCCCC)(CCCCCCCC)c1cc(-c2ccc4c(c2)C2(c5cc(-c6ccc(N(c7ccc(CCCC)cc7)c7ccc(N(c8ccc(CCCC)cc8)c8ccc(-c9ccc%10c(c9)C9(c%11cc(C)ccc%11-%10)c%10cc(C)c(C)cc%10-c%10cc(C)c(C)cc%109)cc8)cc7)cc6)ccc5-4)c4cc(C)c(C)cc4-c4cc(C)c(C)cc42)ccc1-3
InChIInChI=1S/C150H164N2/c1-17-23-29-33-37-41-81-147(82-42-38-34-30-24-18-2)135-85-99(7)48-74-127(135)129-79-80-130-128-78-60-115(95-136(128)148(146(130)145(129)147,83-43-39-35-31-25-19-3)84-44-40-36-32-26-20-4)116-59-77-126-125-76-58-114(97-143(125)150(144(126)98-116)140-93-107(15)103(11)89-133(140)134-90-104(12)108(16)94-141(134)150)112-55-67-120(68-56-112)152(118-63-51-110(52-64-118)46-28-22-6)122-71-69-121(70-72-122)151(117-61-49-109(50-62-117)45-27-21-5)119-65-53-111(54-66-119)113-57-75-124-123-73-47-100(8)86-137(123)149(142(124)96-113)138-91-105(13)101(9)87-131(138)132-88-102(10)106(14)92-139(132)149/h47-80,85-98H,17-46,81-84H2,1-16H3
InChIKeyQQJBZMVKPUVIJR-UHFFFAOYSA-N
XLogP43.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001994.98
LogP ≤ 543.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine with MolForge

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Related Compounds

1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481
4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 91409805
2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
4-(4-tert-butylphenyl)-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-N-[4-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenyl]aniline
CID 58556150
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
4-butyl-N-[4-[4-(4-butyl-N-[4-(3-methylpentan-3-yl)phenyl]anilino)phenyl]phenyl]-N-[4-[7-(3-methylpentan-3-yl)-9,9-dioctylfluoren-2-yl]phenyl]aniline
CID 89206030
4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]phenyl]-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]aniline;2,7-dimethyl-9,9-dioctylfluorene
CID 157085258
N-[4-(9,9-didodecyl-7-methylfluoren-2-yl)phenyl]-N-[4-[9-[3-[4-(4-hexylphenyl)phenyl]phenyl]carbazol-3-yl]phenyl]-4-methylaniline
CID 170261213
N-[4-(9,9-didodecyl-3,7-dimethylfluoren-2-yl)phenyl]-4-methyl-N-[4-[9-[9-(4-pentylphenyl)carbazol-2-yl]carbazol-2-yl]phenyl]aniline
CID 177287449
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine (CID 58668861) is 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc3c(c21)C(CCCCCCCC)(CCCCCCCC)c1cc(-c2ccc4c(c2)C2(c5cc(-c6ccc(N(c7ccc(CCCC)cc7)c7ccc(N(c8ccc(CCCC)cc8)c8ccc(-c9ccc%10c(c9)C9(c%11cc(C)ccc%11-%10)c%10cc(C)c(C)cc%10-c%10cc(C)c(C)cc%109)cc8)cc7)cc6)ccc5-4)c4cc(C)c(C)cc4-c4cc(C)c(C)cc42)ccc1-3.
What is the InChIKey of 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine?
The InChIKey is QQJBZMVKPUVIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H164N2/c1-17-23-29-33-37-41-81-147(82-42-38-34-30-24-18-2)135-85-99(7)48-74-127(135)129-79-80-130-128-78-60-115(95-136(128)148(146(130)145(129)147,83-43-39-35-31-25-19-3)84-44-40-36-32-26-20-4)116-59-77-126-125-76-58-114(97-143(125)150(144(126)98-116)140-93-107(15)103(11)89-133(140)134-90-104(12)108(16)94-141(134)150)112-55-67-120(68-56-112)152(118-63-51-110(52-64-118)46-28-22-6)122-71-69-121(70-72-122)151(117-61-49-109(50-62-117)45-27-21-5)119-65-53-111(54-66-119)113-57-75-124-123-73-47-100(8)86-137(123)149(142(124)96-113)138-91-105(13)101(9)87-131(138)132-88-102(10)106(14)92-139(132)149/h47-80,85-98H,17-46,81-84H2,1-16H3.
What are the key properties of 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine?
1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine has a molecular weight of 1994.98 g/mol, XLogP of 43.62, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(4-butylphenyl)-1-N-[4-(2',3',6',7,7'-pentamethyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-N-[4-[2,3,6,7-tetramethyl-7'-(9-methyl-11,11,12,12-tetraoctylindeno[2,1-a]fluoren-2-yl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 58668861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).