N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine

C92H86N2 — CID 177287838

IUPACN-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
SMILESCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(N(c3ccc(-c4ccc(N(c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5cccc6ccccc56)cc4)c(C)c3)c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C92H86N2/c1-8-12-51-90(52-13-9-2)84-55-61(5)35-45-76(84)78-48-42-68(58-86(78)90)93(69-43-49-79-77-46-36-62(6)56-85(77)91(53-14-10-3,54-15-11-4)87(79)59-69)67-41-47-71(63(7)57-67)65-37-39-66(40-38-65)94(89-34-24-26-64-25-16-17-27-72(64)89)70-44-50-80-75-30-20-23-33-83(75)92(88(80)60-70)81-31-21-18-28-73(81)74-29-19-22-32-82(74)92/h16-50,55-60H,8-15,51-54H2,1-7H3
InChIKeyHCZLJAXVHXYXCE-UHFFFAOYSA-N
MW1219.71 g/mol
LogP26.01
Rot. Bonds19

About N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine

N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine (PubChem CID 177287838) has the molecular formula C92H86N2 and a molecular weight of 1219.71 g/mol. Its IUPAC name is N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
PubChem CID177287838
Molecular FormulaC92H86N2
Molecular Weight1219.71 g/mol
Exact Mass1218.68
IUPAC NameN-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
SMILESCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(N(c3ccc(-c4ccc(N(c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5cccc6ccccc56)cc4)c(C)c3)c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C92H86N2/c1-8-12-51-90(52-13-9-2)84-55-61(5)35-45-76(84)78-48-42-68(58-86(78)90)93(69-43-49-79-77-46-36-62(6)56-85(77)91(53-14-10-3,54-15-11-4)87(79)59-69)67-41-47-71(63(7)57-67)65-37-39-66(40-38-65)94(89-34-24-26-64-25-16-17-27-72(64)89)70-44-50-80-75-30-20-23-33-83(75)92(88(80)60-70)81-31-21-18-28-73(81)74-29-19-22-32-82(74)92/h16-50,55-60H,8-15,51-54H2,1-7H3
InChIKeyHCZLJAXVHXYXCE-UHFFFAOYSA-N
XLogP26.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.71
LogP ≤ 526.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,4-N-bis(9,9-dibutylfluoren-2-yl)-2-methyl-1-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine
CID 20759571
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
methane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 162139097
N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 177287726
9,9-dibutyl-N-[6-[10-(9,9-dibutylfluoren-2-yl)anthracen-9-yl]naphthalen-2-yl]-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine
CID 168837036
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2',7'-dimethyl-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 170421373
9,9-dibutyl-N-[6-[10-(9,9-dibutylfluoren-1-yl)anthracen-9-yl]naphthalen-2-yl]-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine
CID 168837218
N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine
CID 58793307
N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-amine
CID 177287603
11-N',17-N'-dinaphthalen-1-yl-11-N',17-N'-diphenylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11',17'-diamine
CID 130262417
N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine
CID 177287756
9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-N-[6-[10-(3,5-diphenylphenyl)anthracen-9-yl]naphthalen-2-yl]-7-methylfluoren-2-amine
CID 168837093

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine (CID 177287838) is N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine is CCCCC1(CCCC)c2cc(C)ccc2-c2ccc(N(c3ccc(-c4ccc(N(c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5cccc6ccccc56)cc4)c(C)c3)c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)cc21.
What is the InChIKey of N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is HCZLJAXVHXYXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H86N2/c1-8-12-51-90(52-13-9-2)84-55-61(5)35-45-76(84)78-48-42-68(58-86(78)90)93(69-43-49-79-77-46-36-62(6)56-85(77)91(53-14-10-3,54-15-11-4)87(79)59-69)67-41-47-71(63(7)57-67)65-37-39-66(40-38-65)94(89-34-24-26-64-25-16-17-27-72(64)89)70-44-50-80-75-30-20-23-33-83(75)92(88(80)60-70)81-31-21-18-28-73(81)74-29-19-22-32-82(74)92/h16-50,55-60H,8-15,51-54H2,1-7H3.
What are the key properties of N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine?
N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 1219.71 g/mol, XLogP of 26.01, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 177287838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).