N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine

C76H64N2 — CID 164803659

IUPACN-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESCCCc1ccc(-c2ccc(N(c3ccc(-c4cc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C(C)CC)cc6)cc5)ccc4C)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C76H64N2/c1-6-14-54-24-27-56(28-25-54)57-31-41-64(42-32-57)78(66-47-48-70-69-17-10-13-20-74(69)76(75(70)50-66)72-18-11-8-15-67(72)68-16-9-12-19-73(68)76)65-45-35-59(36-46-65)71-49-60(26-23-53(71)5)58-33-43-63(44-34-58)77(61-37-21-51(3)22-38-61)62-39-29-55(30-40-62)52(4)7-2/h8-13,15-50,52H,6-7,14H2,1-5H3
InChIKeyWGVQHUAMRCQHQB-UHFFFAOYSA-N
MW1005.36 g/mol
LogP21.05
Rot. Bonds13

About N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine

N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine (PubChem CID 164803659) has the molecular formula C76H64N2 and a molecular weight of 1005.36 g/mol. Its IUPAC name is N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
PubChem CID164803659
Molecular FormulaC76H64N2
Molecular Weight1005.36 g/mol
Exact Mass1004.51
IUPAC NameN-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESCCCc1ccc(-c2ccc(N(c3ccc(-c4cc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C(C)CC)cc6)cc5)ccc4C)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C76H64N2/c1-6-14-54-24-27-56(28-25-54)57-31-41-64(42-32-57)78(66-47-48-70-69-17-10-13-20-74(69)76(75(70)50-66)72-18-11-8-15-67(72)68-16-9-12-19-73(68)76)65-45-35-59(36-46-65)71-49-60(26-23-53(71)5)58-33-43-63(44-34-58)77(61-37-21-51(3)22-38-61)62-39-29-55(30-40-62)52(4)7-2/h8-13,15-50,52H,6-7,14H2,1-5H3
InChIKeyWGVQHUAMRCQHQB-UHFFFAOYSA-N
XLogP21.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.36
LogP ≤ 521.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(2,5-dimethylphenyl)phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 163511645
9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-(4-propylphenyl)fluoren-2-amine
CID 177067313
N-[4-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 146414854
9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(4-hexylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 155606387
N-[9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(4-methylphenyl)fluoren-2-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 154985541
9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(3,5-dimethylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 155606395
N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-N-(4-methylphenyl)-9,9-dioctylfluoren-2-amine;2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-2-N,7-N,7-N-tris(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 158073816
N-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(3,5-dimethylphenyl)fluoren-2-yl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 155606335
N-[4-[4-(N-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)anilino)phenyl]phenyl]-2',7'-dimethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 158001186
9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(3,5-dimethylphenyl)-N-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 154985535
9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(4-tert-butylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine;9-[4-(4-butan-2-ylphenoxy)phenyl]-9-(4-methylphenyl)-N,N-bis(4-phenylphenyl)fluoren-2-amine;9-[4-(4-butan-2-ylphenoxy)phenyl]-9-phenyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 158206936
9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-tert-butylphenyl)-N-phenyl-N-(4-phenylphenyl)fluoren-2-amine;9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-N,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine;9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-methylphenyl)-N-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 159356354

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine (CID 164803659) is N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine is CCCc1ccc(-c2ccc(N(c3ccc(-c4cc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C(C)CC)cc6)cc5)ccc4C)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1.
What is the InChIKey of N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is WGVQHUAMRCQHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H64N2/c1-6-14-54-24-27-56(28-25-54)57-31-41-64(42-32-57)78(66-47-48-70-69-17-10-13-20-74(69)76(75(70)50-66)72-18-11-8-15-67(72)68-16-9-12-19-73(68)76)65-45-35-59(36-46-65)71-49-60(26-23-53(71)5)58-33-43-63(44-34-58)77(61-37-21-51(3)22-38-61)62-39-29-55(30-40-62)52(4)7-2/h8-13,15-50,52H,6-7,14H2,1-5H3.
What are the key properties of N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 1005.36 g/mol, XLogP of 21.05, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-2-methylphenyl]phenyl]-N-[4-(4-propylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 164803659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).