5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium

C64H58Br2N2+2 — CID 123568519

IUPAC5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium
SMILESCCCCc1cccc2c(-c3ccccc3C(CC)(CC)CC[n+]3ccccc3-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5cc(Br)ccc5-c5ccc(Br)cc54)ccc3C)[n+](C)ccc12
InChIInChI=1S/C64H58Br2N2/c1-6-9-17-43-18-16-21-53-48(43)33-36-67(5)62(53)54-20-11-12-22-56(54)63(7-2,8-3)34-37-68-35-15-14-24-61(68)55-38-44(26-25-42(55)4)45-27-30-50-49-19-10-13-23-57(49)64(58(50)39-45)59-40-46(65)28-31-51(59)52-32-29-47(66)41-60(52)64/h10-16,18-33,35-36,38-41H,6-9,17,34,37H2,1-5H3/q+2
InChIKeyRYIKRRSKMYKAKW-UHFFFAOYSA-N
MW1014.99 g/mol
LogP16.62
Rot. Bonds12

About 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium

5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium (PubChem CID 123568519) has the molecular formula C64H58Br2N2+2 and a molecular weight of 1014.99 g/mol. Its IUPAC name is 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium
PubChem CID123568519
Molecular FormulaC64H58Br2N2+2
Molecular Weight1014.99 g/mol
Exact Mass1012.30
IUPAC Name5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium
SMILESCCCCc1cccc2c(-c3ccccc3C(CC)(CC)CC[n+]3ccccc3-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5cc(Br)ccc5-c5ccc(Br)cc54)ccc3C)[n+](C)ccc12
InChIInChI=1S/C64H58Br2N2/c1-6-9-17-43-18-16-21-53-48(43)33-36-67(5)62(53)54-20-11-12-22-56(54)63(7-2,8-3)34-37-68-35-15-14-24-61(68)55-38-44(26-25-42(55)4)45-27-30-50-49-19-10-13-23-57(49)64(58(50)39-45)59-40-46(65)28-31-51(59)52-32-29-47(66)41-60(52)64/h10-16,18-33,35-36,38-41H,6-9,17,34,37H2,1-5H3/q+2
InChIKeyRYIKRRSKMYKAKW-UHFFFAOYSA-N
XLogP16.62
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.99
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium with MolForge

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Related Compounds

2',7'-Dibromospiro(cyclopenta(2,1-b:3,4-b')dipyridine-5,9'-fluorene)
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CID 134155204
2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
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
8-bromo-5-(1,1,3,3-tetramethyl-2H-inden-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine
CID 118857493
1-[4-Fluoro-2-methyl-5-[4-[9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-2-methylisoquinolin-2-ium
CID 123485818
1-[5-[4-[6-[4-[3-(1-Ethylpyridin-1-ium-2-yl)-4-methylphenyl]phenyl]-12-methyl-12-octylindeno[1,2-b]fluoren-6-yl]phenyl]-4-fluoro-2-methylphenyl]-2-methylisoquinolin-2-ium
CID 123506361
N-[(Z)-1-(6,9-dibromo-1,2,3,3-tetrafluoro-2-methyl-1-phosphanyl-11-pyridin-2-ylcyclopenta[l]phenanthren-4-yl)prop-1-enyl]ethanimine
CID 145072697
3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline
CID 145072720
4-Bromo-1-(4-tert-butylphenyl)isoquinoline;4-bromo-1-(4-methylphenyl)isoquinoline;1-(3-bromophenyl)isoquinoline;1-(3-tert-butylphenyl)isoquinoline;1-(4-tert-butylphenyl)-4-methylisoquinoline;1-(3-fluorophenyl)isoquinoline;4-methyl-1-(4-methylphenyl)isoquinoline;1-(3-methylphenyl)isoquinoline;1-[3-(trifluoromethyl)phenyl]isoquinoline;1-[3-[4-(trifluoromethyl)phenyl]phenyl]isoquinoline
CID 159504461
(10Z)-25,25-diethyl-10-[2-[4-fluoro-2-(4-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]ethylidene]-9-azoniahexacyclo[12.11.0.03,12.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,12,15(24),16,18,20,22-undecaene
CID 169896036

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium?
The IUPAC name of 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium (CID 123568519) is 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium is CCCCc1cccc2c(-c3ccccc3C(CC)(CC)CC[n+]3ccccc3-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5cc(Br)ccc5-c5ccc(Br)cc54)ccc3C)[n+](C)ccc12.
What is the InChIKey of 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium?
The InChIKey is RYIKRRSKMYKAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58Br2N2/c1-6-9-17-43-18-16-21-53-48(43)33-36-67(5)62(53)54-20-11-12-22-56(54)63(7-2,8-3)34-37-68-35-15-14-24-61(68)55-38-44(26-25-42(55)4)45-27-30-50-49-19-10-13-23-57(49)64(58(50)39-45)59-40-46(65)28-31-51(59)52-32-29-47(66)41-60(52)64/h10-16,18-33,35-36,38-41H,6-9,17,34,37H2,1-5H3/q+2.
What are the key properties of 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium?
5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium has a molecular weight of 1014.99 g/mol, XLogP of 16.62, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[2-[1-[2-[5-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-2-methylphenyl]pyridin-1-ium-1-yl]-3-ethylpentan-3-yl]phenyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 123568519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).