1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole

C41H31N2+ — CID 23341909

IUPAC1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole
SMILESCn1c(-c2ccccc2)c(/C=C/C=C2\C(c3ccccc3)=[N+](C)c3c2ccc2ccccc32)c2ccc3ccccc3c21
InChIInChI=1S/C41H31N2/c1-42-38(30-16-5-3-6-17-30)34(36-26-24-28-14-9-11-20-32(28)40(36)42)22-13-23-35-37-27-25-29-15-10-12-21-33(29)41(37)43(2)39(35)31-18-7-4-8-19-31/h3-27H,1-2H3/q+1
InChIKeyWOSKXQXOSBHDBD-UHFFFAOYSA-N
MW551.71 g/mol
LogP10.03
Rot. Bonds4

About 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole

1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole (PubChem CID 23341909) has the molecular formula C41H31N2+ and a molecular weight of 551.71 g/mol. Its IUPAC name is 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole.

Molecular Properties

Compound Name1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole
PubChem CID23341909
Molecular FormulaC41H31N2+
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole
SMILESCn1c(-c2ccccc2)c(/C=C/C=C2\C(c3ccccc3)=[N+](C)c3c2ccc2ccccc32)c2ccc3ccccc3c21
InChIInChI=1S/C41H31N2/c1-42-38(30-16-5-3-6-17-30)34(36-26-24-28-14-9-11-20-32(28)40(36)42)22-13-23-35-37-27-25-29-15-10-12-21-33(29)41(37)43(2)39(35)31-18-7-4-8-19-31/h3-27H,1-2H3/q+1
InChIKeyWOSKXQXOSBHDBD-UHFFFAOYSA-N
XLogP10.03
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 177396157
12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione
CID 58568504
11-methyl-8-pyren-1-ylbenzo[a]carbazole
CID 58410605
1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
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CID 58161488

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole?
The IUPAC name of 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole (CID 23341909) is 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole.
What is the SMILES notation for 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole?
The canonical SMILES for 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole is Cn1c(-c2ccccc2)c(/C=C/C=C2\C(c3ccccc3)=[N+](C)c3c2ccc2ccccc32)c2ccc3ccccc3c21.
What is the InChIKey of 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole?
The InChIKey is WOSKXQXOSBHDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N2/c1-42-38(30-16-5-3-6-17-30)34(36-26-24-28-14-9-11-20-32(28)40(36)42)22-13-23-35-37-27-25-29-15-10-12-21-33(29)41(37)43(2)39(35)31-18-7-4-8-19-31/h3-27H,1-2H3/q+1.
What are the key properties of 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole?
1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole has a molecular weight of 551.71 g/mol, XLogP of 10.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole is sourced from PubChem (CID 23341909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).