3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline

C49H53BrN2 — CID 91525624

IUPAC3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc5ccccc5cn4)c3)cc21
InChIInChI=1S/C49H53BrN2/c1-3-5-7-9-11-18-28-49(29-19-12-10-8-6-4-2)44-30-38(24-26-42(44)43-27-25-41(50)34-45(43)49)40-32-46(36-20-14-13-15-21-36)52-48(33-40)47-31-37-22-16-17-23-39(37)35-51-47/h13-17,20-27,30-35H,3-12,18-19,28-29H2,1-2H3
InChIKeyJFEYFZYPUOQZRD-UHFFFAOYSA-N
MW749.88 g/mol
LogP15.16
Rot. Bonds17

About 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline

3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline (PubChem CID 91525624) has the molecular formula C49H53BrN2 and a molecular weight of 749.88 g/mol. Its IUPAC name is 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline
PubChem CID91525624
Molecular FormulaC49H53BrN2
Molecular Weight749.88 g/mol
Exact Mass748.34
IUPAC Name3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc5ccccc5cn4)c3)cc21
InChIInChI=1S/C49H53BrN2/c1-3-5-7-9-11-18-28-49(29-19-12-10-8-6-4-2)44-30-38(24-26-42(44)43-27-25-41(50)34-45(43)49)40-32-46(36-20-14-13-15-21-36)52-48(33-40)47-31-37-22-16-17-23-39(37)35-51-47/h13-17,20-27,30-35H,3-12,18-19,28-29H2,1-2H3
InChIKeyJFEYFZYPUOQZRD-UHFFFAOYSA-N
XLogP15.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.88
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

2',7'-Dibromospiro(cyclopenta(2,1-b:3,4-b')dipyridine-5,9'-fluorene)
CID 19083250
1-(9,9-Dimethyl-9H-fluoren-2-yl)isoquinoline
CID 17859883
3-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)isoquinoline
CID 155908903
2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
13-(4-Bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 11430592
12-(4-Bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
CID 15265608
3-(4-(3,5-Di-t-butylphenyl)-6-phenylpyridin-2-yl)isoquinoline
CID 59615524
3-(4-(3,5-Di-t-butylphenyl)-6-(naphthalen-2-yl)pyridin-2-yl)isoquinoline
CID 59863406
4-(9,9-Dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921
4-[[2,7-Dibromo-9-(pyridin-4-ylmethyl)fluoren-9-yl]methyl]pyridine
CID 90930230
8-Bromo-5-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
CID 118857257
4-Bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline
CID 118857271

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline (CID 91525624) is 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc5ccccc5cn4)c3)cc21.
What is the InChIKey of 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline?
The InChIKey is JFEYFZYPUOQZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53BrN2/c1-3-5-7-9-11-18-28-49(29-19-12-10-8-6-4-2)44-30-38(24-26-42(44)43-27-25-41(50)34-45(43)49)40-32-46(36-20-14-13-15-21-36)52-48(33-40)47-31-37-22-16-17-23-39(37)35-51-47/h13-17,20-27,30-35H,3-12,18-19,28-29H2,1-2H3.
What are the key properties of 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline?
3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline has a molecular weight of 749.88 g/mol, XLogP of 15.16, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-phenyl-2-pyridinyl]isoquinoline is sourced from PubChem (CID 91525624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).