N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine

C103H81N — CID 168837068

IUPACN-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine
SMILESC#CC#CC#CC#CC1(C#CC#CC#CC#C)c2cc(-c3cc4c5ccccc5c(-c5ccccc5-c5ccccc5)cc4c4ccccc34)ccc2-c2ccc(N(c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C103H81N/c1-9-15-21-23-25-36-62-103(63-37-26-24-22-16-10-2)97-66-75(91-70-93-84-45-35-34-44-83(84)92(71-94(93)82-43-33-32-42-81(82)91)80-41-31-30-40-79(80)74-38-28-27-29-39-74)48-54-87(97)90-57-51-78(69-100(90)103)104(76-49-55-88-85-52-46-72(7)64-95(85)101(58-17-11-3,59-18-12-4)98(88)67-76)77-50-56-89-86-53-47-73(8)65-96(86)102(60-19-13-5,61-20-14-6)99(89)68-77/h1-2,27-35,38-57,64-71H,11-14,17-20,58-61H2,3-8H3
InChIKeyNPKCNHLGROGNSD-UHFFFAOYSA-N
MW1332.79 g/mol
LogP25.08
Rot. Bonds18

About N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine

N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine (PubChem CID 168837068) has the molecular formula C103H81N and a molecular weight of 1332.79 g/mol. Its IUPAC name is N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine.

Molecular Properties

Compound NameN-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine
PubChem CID168837068
Molecular FormulaC103H81N
Molecular Weight1332.79 g/mol
Exact Mass1331.64
IUPAC NameN-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine
SMILESC#CC#CC#CC#CC1(C#CC#CC#CC#C)c2cc(-c3cc4c5ccccc5c(-c5ccccc5-c5ccccc5)cc4c4ccccc34)ccc2-c2ccc(N(c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C103H81N/c1-9-15-21-23-25-36-62-103(63-37-26-24-22-16-10-2)97-66-75(91-70-93-84-45-35-34-44-83(84)92(71-94(93)82-43-33-32-42-81(82)91)80-41-31-30-40-79(80)74-38-28-27-29-39-74)48-54-87(97)90-57-51-78(69-100(90)103)104(76-49-55-88-85-52-46-72(7)64-95(85)101(58-17-11-3,59-18-12-4)98(88)67-76)77-50-56-89-86-53-47-73(8)65-96(86)102(60-19-13-5,61-20-14-6)99(89)68-77/h1-2,27-35,38-57,64-71H,11-14,17-20,58-61H2,3-8H3
InChIKeyNPKCNHLGROGNSD-UHFFFAOYSA-N
XLogP25.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.79
LogP ≤ 525.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine with MolForge

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Related Compounds

9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
9,9-bis(hexa-1,3,5-triynyl)-2-methyl-7-[7-methyl-9,9-bis(pent-4-enyl)fluoren-2-yl]fluorene;molecular hydrogen
CID 158079818
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
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
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
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
9,9-dibutyl-7-carbazol-9-yl-N-[3-(2-phenylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 90085878
9,9-dibutyl-7-carbazol-9-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 58389946
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine
CID 71009487

Frequently Asked Questions

What is the IUPAC name of N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine?
The IUPAC name of N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine (CID 168837068) is N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine.
What is the SMILES notation for N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine?
The canonical SMILES for N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine is C#CC#CC#CC#CC1(C#CC#CC#CC#C)c2cc(-c3cc4c5ccccc5c(-c5ccccc5-c5ccccc5)cc4c4ccccc34)ccc2-c2ccc(N(c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)c3ccc4c(c3)C(CCCC)(CCCC)c3cc(C)ccc3-4)cc21.
What is the InChIKey of N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine?
The InChIKey is NPKCNHLGROGNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H81N/c1-9-15-21-23-25-36-62-103(63-37-26-24-22-16-10-2)97-66-75(91-70-93-84-45-35-34-44-83(84)92(71-94(93)82-43-33-32-42-81(82)91)80-41-31-30-40-79(80)74-38-28-27-29-39-74)48-54-87(97)90-57-51-78(69-100(90)103)104(76-49-55-88-85-52-46-72(7)64-95(85)101(58-17-11-3,59-18-12-4)98(88)67-76)77-50-56-89-86-53-47-73(8)65-96(86)102(60-19-13-5,61-20-14-6)99(89)68-77/h1-2,27-35,38-57,64-71H,11-14,17-20,58-61H2,3-8H3.
What are the key properties of N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine?
N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine has a molecular weight of 1332.79 g/mol, XLogP of 25.08, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9,9-bis(octa-1,3,5,7-tetraynyl)-7-[12-(2-phenylphenyl)chrysen-6-yl]fluoren-2-yl]-9,9-dibutyl-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine is sourced from PubChem (CID 168837068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).