2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium

C50H46N6O6+2 — CID 76584529

IUPAC2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium
SMILESCN1C(=CC=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2C)C(C)(Cc2ccc(CC3(C)C(=CC=Cc4oc5cc([N+](=O)[O-])ccc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C50H46N6O6/c1-49(37-13-7-9-15-39(37)51(3)45(49)17-11-19-47-53(5)41-27-25-35(55(57)58)29-43(41)61-47)31-33-21-23-34(24-22-33)32-50(2)38-14-8-10-16-40(38)52(4)46(50)18-12-20-48-54(6)42-28-26-36(56(59)60)30-44(42)62-48/h7-30H,31-32H2,1-6H3/q+2
InChIKeyCHQAQZDSAZYMQU-UHFFFAOYSA-N
MW826.95 g/mol
LogP9.74
Rot. Bonds10

About 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium

2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium (PubChem CID 76584529) has the molecular formula C50H46N6O6+2 and a molecular weight of 826.95 g/mol. Its IUPAC name is 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium
PubChem CID76584529
Molecular FormulaC50H46N6O6+2
Molecular Weight826.95 g/mol
Exact Mass826.35
IUPAC Name2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium
SMILESCN1C(=CC=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2C)C(C)(Cc2ccc(CC3(C)C(=CC=Cc4oc5cc([N+](=O)[O-])ccc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C50H46N6O6/c1-49(37-13-7-9-15-39(37)51(3)45(49)17-11-19-47-53(5)41-27-25-35(55(57)58)29-43(41)61-47)31-33-21-23-34(24-22-33)32-50(2)38-14-8-10-16-40(38)52(4)46(50)18-12-20-48-54(6)42-28-26-36(56(59)60)30-44(42)62-48/h7-30H,31-32H2,1-6H3/q+2
InChIKeyCHQAQZDSAZYMQU-UHFFFAOYSA-N
XLogP9.74
TPSA126.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.95
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium?
The IUPAC name of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium (CID 76584529) is 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium.
What is the SMILES notation for 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium?
The canonical SMILES for 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium is CN1C(=CC=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2C)C(C)(Cc2ccc(CC3(C)C(=CC=Cc4oc5cc([N+](=O)[O-])ccc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium?
The InChIKey is CHQAQZDSAZYMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N6O6/c1-49(37-13-7-9-15-39(37)51(3)45(49)17-11-19-47-53(5)41-27-25-35(55(57)58)29-43(41)61-47)31-33-21-23-34(24-22-33)32-50(2)38-14-8-10-16-40(38)52(4)46(50)18-12-20-48-54(6)42-28-26-36(56(59)60)30-44(42)62-48/h7-30H,31-32H2,1-6H3/q+2.
What are the key properties of 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium?
2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium has a molecular weight of 826.95 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(3-methyl-6-nitro-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-6-nitro-1,3-benzoxazol-3-ium is sourced from PubChem (CID 76584529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).