(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole

C53H57Br2N2+ — CID 58332495

IUPAC(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole
SMILESCCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2c2ccccc2)C(C)(C)c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C53H57Br2N2/c1-7-9-14-32-56-45-28-20-39-34-41(54)24-26-43(39)50(45)52(3,4)47(56)30-22-37-18-19-38(49(37)36-16-12-11-13-17-36)23-31-48-53(5,6)51-44-27-25-42(55)35-40(44)21-29-46(51)57(48)33-15-10-8-2/h11-13,16-17,20-31,34-35H,7-10,14-15,18-19,32-33H2,1-6H3/q+1
InChIKeyFXHVEMDCNVCZSV-UHFFFAOYSA-N
MW881.86 g/mol
LogP15.69
Rot. Bonds12

About (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole

(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole (PubChem CID 58332495) has the molecular formula C53H57Br2N2+ and a molecular weight of 881.86 g/mol. Its IUPAC name is (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole.

Molecular Properties

Compound Name(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole
PubChem CID58332495
Molecular FormulaC53H57Br2N2+
Molecular Weight881.86 g/mol
Exact Mass879.29
IUPAC Name(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole
SMILESCCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2c2ccccc2)C(C)(C)c2c1ccc1cc(Br)ccc21
InChIInChI=1S/C53H57Br2N2/c1-7-9-14-32-56-45-28-20-39-34-41(54)24-26-43(39)50(45)52(3,4)47(56)30-22-37-18-19-38(49(37)36-16-12-11-13-17-36)23-31-48-53(5,6)51-44-27-25-42(55)35-40(44)21-29-46(51)57(48)33-15-10-8-2/h11-13,16-17,20-31,34-35H,7-10,14-15,18-19,32-33H2,1-6H3/q+1
InChIKeyFXHVEMDCNVCZSV-UHFFFAOYSA-N
XLogP15.69
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.86
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole?
The IUPAC name of (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole (CID 58332495) is (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole.
What is the SMILES notation for (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole?
The canonical SMILES for (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole is CCCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCCC)c4ccc5cc(Br)ccc5c4C3(C)C)=C2c2ccccc2)C(C)(C)c2c1ccc1cc(Br)ccc21.
What is the InChIKey of (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole?
The InChIKey is FXHVEMDCNVCZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57Br2N2/c1-7-9-14-32-56-45-28-20-39-34-41(54)24-26-43(39)50(45)52(3,4)47(56)30-22-37-18-19-38(49(37)36-16-12-11-13-17-36)23-31-48-53(5,6)51-44-27-25-42(55)35-40(44)21-29-46(51)57(48)33-15-10-8-2/h11-13,16-17,20-31,34-35H,7-10,14-15,18-19,32-33H2,1-6H3/q+1.
What are the key properties of (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole?
(2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole has a molecular weight of 881.86 g/mol, XLogP of 15.69, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-bromo-2-[(2E)-2-[3-[(E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-pentylbenzo[e]indole is sourced from PubChem (CID 58332495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).