5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole

C41H34N3+ — CID 144964083

IUPAC5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cc(-c2ccccc2)ccc1n3[NH+]1C(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C41H33N3/c1-41(2)35-21-13-12-20-31(35)32-26-38-34(25-36(32)41)33-24-30(27-14-6-3-7-15-27)22-23-37(33)43(38)44-39(28-16-8-4-9-17-28)42-40(44)29-18-10-5-11-19-29/h3-26,39-40,42H,1-2H3/p+1
InChIKeyNMRRQZCCCNKJNT-UHFFFAOYSA-O
MW568.74 g/mol
LogP8.42
Rot. Bonds4

About 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole

5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole (PubChem CID 144964083) has the molecular formula C41H34N3+ and a molecular weight of 568.74 g/mol. Its IUPAC name is 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole.

Molecular Properties

Compound Name5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole
PubChem CID144964083
Molecular FormulaC41H34N3+
Molecular Weight568.74 g/mol
Exact Mass568.27
IUPAC Name5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cc(-c2ccccc2)ccc1n3[NH+]1C(c2ccccc2)NC1c1ccccc1
InChIInChI=1S/C41H33N3/c1-41(2)35-21-13-12-20-31(35)32-26-38-34(25-36(32)41)33-24-30(27-14-6-3-7-15-27)22-23-37(33)43(38)44-39(28-16-8-4-9-17-28)42-40(44)29-18-10-5-11-19-29/h3-26,39-40,42H,1-2H3/p+1
InChIKeyNMRRQZCCCNKJNT-UHFFFAOYSA-O
XLogP8.42
TPSA21.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole
CID 163706883
16-(9,9-dimethyl-7-phenylfluoren-2-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123570677
7,7-dimethyl-5-(4-phenylphenyl)-2-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 89472227
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]carbazole
CID 129311945
11,11-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 58059239
10,10-dimethyl-16-(3-phenyl-5-triphenylen-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 160900630
10,10-dimethyl-14,21-dinaphthalen-2-yl-18-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123220350
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
5-(3,5-diphenylphenyl)-2-[9-(3,5-diphenylphenyl)carbazol-3-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 90337279
9-(9,9-dimethylfluoren-3-yl)-2,10-diphenylanthracene
CID 59195155
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(3,5-diphenylphenyl)carbazole
CID 129311960
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole?
The IUPAC name of 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole (CID 144964083) is 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole.
What is the SMILES notation for 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole?
The canonical SMILES for 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole is CC1(C)c2ccccc2-c2cc3c(cc21)c1cc(-c2ccccc2)ccc1n3[NH+]1C(c2ccccc2)NC1c1ccccc1.
What is the InChIKey of 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole?
The InChIKey is NMRRQZCCCNKJNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H33N3/c1-41(2)35-21-13-12-20-31(35)32-26-38-34(25-36(32)41)33-24-30(27-14-6-3-7-15-27)22-23-37(33)43(38)44-39(28-16-8-4-9-17-28)42-40(44)29-18-10-5-11-19-29/h3-26,39-40,42H,1-2H3/p+1.
What are the key properties of 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole?
5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole has a molecular weight of 568.74 g/mol, XLogP of 8.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole is sourced from PubChem (CID 144964083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).