3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene

C77H62 — CID 123955515

IUPAC3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)ccc3-c3ccc(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)cc32)cc1
InChIInChI=1S/C77H62/c1-3-5-7-9-17-49-31-37-55(38-32-49)77(56-39-33-50(34-40-56)18-10-8-6-4-2)71-47-53(57-43-45-69-65-25-13-21-51-19-11-23-63(73(51)65)67-29-15-27-61(57)75(67)69)35-41-59(71)60-42-36-54(48-72(60)77)58-44-46-70-66-26-14-22-52-20-12-24-64(74(52)66)68-30-16-28-62(58)76(68)70/h11-16,19-48H,3-10,17-18H2,1-2H3
InChIKeyKXDXEWDJKKTLHH-UHFFFAOYSA-N
MW987.34 g/mol
LogP21.73
Rot. Bonds14

About 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene

3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene (PubChem CID 123955515) has the molecular formula C77H62 and a molecular weight of 987.34 g/mol. Its IUPAC name is 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene.

Molecular Properties

Compound Name3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene
PubChem CID123955515
Molecular FormulaC77H62
Molecular Weight987.34 g/mol
Exact Mass986.49
IUPAC Name3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)ccc3-c3ccc(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)cc32)cc1
InChIInChI=1S/C77H62/c1-3-5-7-9-17-49-31-37-55(38-32-49)77(56-39-33-50(34-40-56)18-10-8-6-4-2)71-47-53(57-43-45-69-65-25-13-21-51-19-11-23-63(73(51)65)67-29-15-27-61(57)75(67)69)35-41-59(71)60-42-36-54(48-72(60)77)58-44-46-70-66-26-14-22-52-20-12-24-64(74(52)66)68-30-16-28-62(58)76(68)70/h11-16,19-48H,3-10,17-18H2,1-2H3
InChIKeyKXDXEWDJKKTLHH-UHFFFAOYSA-N
XLogP21.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.34
LogP ≤ 521.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[4-[9,9-bis(4-hexylphenyl)-7-[4-[10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracene
CID 163597149
1-N-(4-butylphenyl)-4-N-[4-[9-[4-(4-butylphenyl)phenyl]-2,7-dimethylfluoren-9-yl]phenyl]-1-N,4-N-dinaphthalen-1-ylbenzene-1,4-diamine
CID 59480577
11,11-bis(4-hexylphenyl)-3,9-dimethylbenzo[a]fluorene
CID 140661819
4-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766
6,16-dinaphthalen-2-yl-9,9-diphenylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;hexane
CID 144772560
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
CID 58556141
CID 58556141
7,7-bis(4-hexylphenyl)-5,9-dimethylbenzo[c]fluorene
CID 140661825
4-[9,9-bis(4-methylphenyl)-7-pyren-4-ylfluoren-2-yl]pyrene
CID 58795266
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
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
N,N-bis(4-octylphenyl)-9,9-diphenylfluoren-2-amine
CID 139762426

Frequently Asked Questions

What is the IUPAC name of 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene?
The IUPAC name of 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene (CID 123955515) is 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene.
What is the SMILES notation for 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene?
The canonical SMILES for 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)ccc3-c3ccc(-c4ccc5c6cccc7cccc(c8cccc4c85)c76)cc32)cc1.
What is the InChIKey of 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene?
The InChIKey is KXDXEWDJKKTLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H62/c1-3-5-7-9-17-49-31-37-55(38-32-49)77(56-39-33-50(34-40-56)18-10-8-6-4-2)71-47-53(57-43-45-69-65-25-13-21-51-19-11-23-63(73(51)65)67-29-15-27-61(57)75(67)69)35-41-59(71)60-42-36-54(48-72(60)77)58-44-46-70-66-26-14-22-52-20-12-24-64(74(52)66)68-30-16-28-62(58)76(68)70/h11-16,19-48H,3-10,17-18H2,1-2H3.
What are the key properties of 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene?
3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene has a molecular weight of 987.34 g/mol, XLogP of 21.73, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene is sourced from PubChem (CID 123955515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).