2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium

C65H61BrN2+2 — CID 123209505

IUPAC2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)(C1C[n+]2ccc4ccccc4c2-c2cc(-c4ccc5c(c4)-c4cccc6c4C5C4C=CC=CC4C6(C)C)ccc21)C(C)(CC)c1ccc(Br)cc1-3
InChIInChI=1S/C65H61BrN2/c1-7-10-17-40-19-15-23-50-45(40)33-35-68-62(50)54-38-44(66)28-31-56(54)64(6,8-2)65(68,9-3)58-39-67-34-32-41-18-11-12-20-46(41)61(67)53-37-43(26-29-47(53)58)42-27-30-49-52(36-42)48-22-16-25-57-60(48)59(49)51-21-13-14-24-55(51)63(57,4)5/h11-16,18-38,51,55,58-59H,7-10,17,39H2,1-6H3/q+2
InChIKeyANJJZGUSABEPEG-UHFFFAOYSA-N
MW950.12 g/mol
LogP16.02
Rot. Bonds7

About 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium

2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123209505) has the molecular formula C65H61BrN2+2 and a molecular weight of 950.12 g/mol. Its IUPAC name is 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID123209505
Molecular FormulaC65H61BrN2+2
Molecular Weight950.12 g/mol
Exact Mass948.40
IUPAC Name2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)(C1C[n+]2ccc4ccccc4c2-c2cc(-c4ccc5c(c4)-c4cccc6c4C5C4C=CC=CC4C6(C)C)ccc21)C(C)(CC)c1ccc(Br)cc1-3
InChIInChI=1S/C65H61BrN2/c1-7-10-17-40-19-15-23-50-45(40)33-35-68-62(50)54-38-44(66)28-31-56(54)64(6,8-2)65(68,9-3)58-39-67-34-32-41-18-11-12-20-46(41)61(67)53-37-43(26-29-47(53)58)42-27-30-49-52(36-42)48-22-16-25-57-60(48)59(49)51-21-13-14-24-55(51)63(57,4)5/h11-16,18-38,51,55,58-59H,7-10,17,39H2,1-6H3/q+2
InChIKeyANJJZGUSABEPEG-UHFFFAOYSA-N
XLogP16.02
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.12
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium with MolForge

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Related Compounds

2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 123151022
10-[3-[3-[3-(3-butylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]-6-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123432091
7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene
CID 123482755
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
CID 176956273
4-butyl-9-[2-[1-[5-[3-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2-methylphenyl]isoquinolin-2-ium-2-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914366
16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 123258645
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123743723
[3,5-bis(3-phenylphenyl)phenyl]-[3-[3-[2-[(4-butyl-8,9-diethyl-9H-isoquinolino[1,2-a]isoquinolin-7-ium-8-yl)methyl]isoquinolin-2-ium-1-yl]-4-methylphenyl]phenyl]methanone
CID 123683859
4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914454
9-butyl-15,16-diethyl-15,16-dimethyl-14-azoniahexacyclo[18.2.2.02,19.04,17.05,14.06,11]tetracosa-2(19),3,5(14),6(11),7,9,12,17-octaene
CID 123855583

Frequently Asked Questions

What is the IUPAC name of 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium (CID 123209505) is 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium is CCCCc1cccc2c3[n+](ccc12)C(CC)(C1C[n+]2ccc4ccccc4c2-c2cc(-c4ccc5c(c4)-c4cccc6c4C5C4C=CC=CC4C6(C)C)ccc21)C(C)(CC)c1ccc(Br)cc1-3.
What is the InChIKey of 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is ANJJZGUSABEPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H61BrN2/c1-7-10-17-40-19-15-23-50-45(40)33-35-68-62(50)54-38-44(66)28-31-56(54)64(6,8-2)65(68,9-3)58-39-67-34-32-41-18-11-12-20-46(41)61(67)53-37-43(26-29-47(53)58)42-27-30-49-52(36-42)48-22-16-25-57-60(48)59(49)51-21-13-14-24-55(51)63(57,4)5/h11-16,18-38,51,55,58-59H,7-10,17,39H2,1-6H3/q+2.
What are the key properties of 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium?
2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 950.12 g/mol, XLogP of 16.02, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123209505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).