2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C59H48N2O2S+2 — CID 123387898

IUPAC2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC1Oc2c(-c3c4ccccc4c(-c4ccc5ccc[n+](CC)c5c4OC)c4ccc5c(-c6ccc(C7=CCC(C)c8ccccc8S7)cc6)cccc5c34)ccc3ccc[n+]1c23
InChIInChI=1S/C59H48N2O2S/c1-5-52-61-35-13-15-40-28-30-49(59(63-52)57(40)61)55-46-18-8-7-17-45(46)53(48-29-27-39-14-12-34-60(6-2)56(39)58(48)62-4)47-32-31-43-42(19-11-20-44(43)54(47)55)37-23-25-38(26-24-37)50-33-22-36(3)41-16-9-10-21-51(41)64-50/h7-21,23-36,52H,5-6,22H2,1-4H3/q+2
InChIKeyKOXAHRMHNLGKDR-UHFFFAOYSA-N
MW849.11 g/mol
LogP15.00
Rot. Bonds7

About 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 123387898) has the molecular formula C59H48N2O2S+2 and a molecular weight of 849.11 g/mol. Its IUPAC name is 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID123387898
Molecular FormulaC59H48N2O2S+2
Molecular Weight849.11 g/mol
Exact Mass848.34
IUPAC Name2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC1Oc2c(-c3c4ccccc4c(-c4ccc5ccc[n+](CC)c5c4OC)c4ccc5c(-c6ccc(C7=CCC(C)c8ccccc8S7)cc6)cccc5c34)ccc3ccc[n+]1c23
InChIInChI=1S/C59H48N2O2S/c1-5-52-61-35-13-15-40-28-30-49(59(63-52)57(40)61)55-46-18-8-7-17-45(46)53(48-29-27-39-14-12-34-60(6-2)56(39)58(48)62-4)47-32-31-43-42(19-11-20-44(43)54(47)55)37-23-25-38(26-24-37)50-33-22-36(3)41-16-9-10-21-51(41)64-50/h7-21,23-36,52H,5-6,22H2,1-4H3/q+2
InChIKeyKOXAHRMHNLGKDR-UHFFFAOYSA-N
XLogP15.00
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.11
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Related Compounds

1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium
CID 123308795
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
12-(12-phenylbenzo[a]anthracen-7-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046066
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
10-naphthalen-1-yl-1-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene
CID 58323203
16-naphthalen-2-yl-5-(10-naphthalen-1-ylanthracen-9-yl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 135157376
6-methyl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]-6H-benzo[c]chromen-4-amine
CID 166812328
7-naphthalen-1-yl-12-(4-phenylphenyl)benzo[a]anthracene
CID 58535980
2-(4-methoxyphenyl)-1-naphthalen-1-ylnaphthalene
CID 10737250
12-[4-(4-naphthalen-1-ylphenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297934
9-ethyl-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracene
CID 159616187
2-(4-naphthalen-2-ylnaphthalen-1-yl)-5-(5-naphthalen-2-ylnaphthalen-1-yl)-2,3-dihydrofuran
CID 143850957

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 123387898) is 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is CCC1Oc2c(-c3c4ccccc4c(-c4ccc5ccc[n+](CC)c5c4OC)c4ccc5c(-c6ccc(C7=CCC(C)c8ccccc8S7)cc6)cccc5c34)ccc3ccc[n+]1c23.
What is the InChIKey of 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is KOXAHRMHNLGKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N2O2S/c1-5-52-61-35-13-15-40-28-30-49(59(63-52)57(40)61)55-46-18-8-7-17-45(46)53(48-29-27-39-14-12-34-60(6-2)56(39)58(48)62-4)47-32-31-43-42(19-11-20-44(43)54(47)55)37-23-25-38(26-24-37)50-33-22-36(3)41-16-9-10-21-51(41)64-50/h7-21,23-36,52H,5-6,22H2,1-4H3/q+2.
What are the key properties of 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 849.11 g/mol, XLogP of 15.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 123387898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).