5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole

C42H34N3+ — CID 123671587

IUPAC5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole
SMILESC=C1c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)cc2-c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C42H34N3/c1-4-42(5-2)28(3)31-23-22-30(25-34(31)37-19-13-14-24-43(37)42)45-39-21-12-10-18-33(39)36-26-35-32-17-9-11-20-38(32)44(40(35)27-41(36)45)29-15-7-6-8-16-29/h6-27H,3-5H2,1-2H3/q+1
InChIKeyXUDZFKAJHBVVRV-UHFFFAOYSA-N
MW580.76 g/mol
LogP10.38
Rot. Bonds4

About 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole

5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole (PubChem CID 123671587) has the molecular formula C42H34N3+ and a molecular weight of 580.76 g/mol. Its IUPAC name is 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole.

Molecular Properties

Compound Name5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole
PubChem CID123671587
Molecular FormulaC42H34N3+
Molecular Weight580.76 g/mol
Exact Mass580.27
IUPAC Name5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole
SMILESC=C1c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)cc2-c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C42H34N3/c1-4-42(5-2)28(3)31-23-22-30(25-34(31)37-19-13-14-24-43(37)42)45-39-21-12-10-18-33(39)36-26-35-32-17-9-11-20-38(32)44(40(35)27-41(36)45)29-15-7-6-8-16-29/h6-27H,3-5H2,1-2H3/q+1
InChIKeyXUDZFKAJHBVVRV-UHFFFAOYSA-N
XLogP10.38
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium
CID 123442926
7-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)indolo[2,3-b]carbazole
CID 122595613
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
2-carbazol-9-yl-9-phenylcarbazole
CID 118335086
7-ethyl-5-phenylindolo[2,3-b]carbazole
CID 139441502
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121274440
10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123842391
5,5'-bis(9-phenylcarbazol-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 90337261
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
7-[4-(4-carbazol-9-ylphenyl)phenyl]-5-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 134168520
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
23,37-bis(9-phenylcarbazol-2-yl)spiro[23,37-diazanonacyclo[26.11.0.02,7.08,13.014,26.016,24.017,22.030,38.031,36]nonatriaconta-1(28),2,4,6,8,10,12,14(26),15,17,19,21,24,29,31,33,35,38-octadecaene-27,9'-fluorene]
CID 134555366

Frequently Asked Questions

What is the IUPAC name of 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole?
The IUPAC name of 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole (CID 123671587) is 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole.
What is the SMILES notation for 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole?
The canonical SMILES for 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole is C=C1c2ccc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)cc2-c2cccc[n+]2C1(CC)CC.
What is the InChIKey of 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole?
The InChIKey is XUDZFKAJHBVVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N3/c1-4-42(5-2)28(3)31-23-22-30(25-34(31)37-19-13-14-24-43(37)42)45-39-21-12-10-18-33(39)36-26-35-32-17-9-11-20-38(32)44(40(35)27-41(36)45)29-15-7-6-8-16-29/h6-27H,3-5H2,1-2H3/q+1.
What are the key properties of 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole?
5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole has a molecular weight of 580.76 g/mol, XLogP of 10.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole is sourced from PubChem (CID 123671587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).