(2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole

C35H37N2+ — CID 59867161

IUPAC(2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
SMILESCc1ccc2ccc3c(c2c1)C(C)(C)C(/C=C/C=C1/N(C)c2ccc4ccc(C)cc4c2C1(C)C)=[N+]3C
InChIInChI=1S/C35H37N2/c1-22-12-14-24-16-18-28-32(26(24)20-22)34(3,4)30(36(28)7)10-9-11-31-35(5,6)33-27-21-23(2)13-15-25(27)17-19-29(33)37(31)8/h9-21H,1-8H3/q+1
InChIKeyTWUPYPXAFQTLCC-UHFFFAOYSA-N
MW485.70 g/mol
LogP8.48
Rot. Bonds2

About (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole

(2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole (PubChem CID 59867161) has the molecular formula C35H37N2+ and a molecular weight of 485.70 g/mol. Its IUPAC name is (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole.

Molecular Properties

Compound Name(2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
PubChem CID59867161
Molecular FormulaC35H37N2+
Molecular Weight485.70 g/mol
Exact Mass485.30
IUPAC Name(2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
SMILESCc1ccc2ccc3c(c2c1)C(C)(C)C(/C=C/C=C1/N(C)c2ccc4ccc(C)cc4c2C1(C)C)=[N+]3C
InChIInChI=1S/C35H37N2/c1-22-12-14-24-16-18-28-32(26(24)20-22)34(3,4)30(36(28)7)10-9-11-31-35(5,6)33-27-21-23(2)13-15-25(27)17-19-29(33)37(31)8/h9-21H,1-8H3/q+1
InChIKeyTWUPYPXAFQTLCC-UHFFFAOYSA-N
XLogP8.48
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-1,1,3,7-tetramethyl-2-[(E)-3-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 23550951
2-[(E,3Z)-3-(7-methoxy-1,1,3-trimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3,7-tetramethylbenzo[e]indol-3-ium
CID 59032539
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 95240419
2-[4,6-dibromo-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,1,3-trimethylbenzo[e]indole
CID 76785060
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole
CID 163428019
(2Z,4E,6E)-2-[(1E,3E)-4-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hexa-2,4-dienenitrile
CID 58434221
(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indole-5-sulfonic acid
CID 177475428
(2E)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]
CID 58434261
2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
CID 74058293

Frequently Asked Questions

What is the IUPAC name of (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?
The IUPAC name of (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole (CID 59867161) is (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole.
What is the SMILES notation for (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?
The canonical SMILES for (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole is Cc1ccc2ccc3c(c2c1)C(C)(C)C(/C=C/C=C1/N(C)c2ccc4ccc(C)cc4c2C1(C)C)=[N+]3C.
What is the InChIKey of (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?
The InChIKey is TWUPYPXAFQTLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N2/c1-22-12-14-24-16-18-28-32(26(24)20-22)34(3,4)30(36(28)7)10-9-11-31-35(5,6)33-27-21-23(2)13-15-25(27)17-19-29(33)37(31)8/h9-21H,1-8H3/q+1.
What are the key properties of (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?
(2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole has a molecular weight of 485.70 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole is sourced from PubChem (CID 59867161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).