5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole

C38H36BN3O2 — CID 144569501

IUPAC5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole
SMILESCC1Cc2c(ccn2-c2ccccc2)-c2c1c1cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)ccc1n2-c1ccccc1
InChIInChI=1S/C38H36BN3O2/c1-25-22-34-30(20-21-41(34)28-12-8-6-9-13-28)36-35(25)31-23-26(16-19-33(31)42(36)29-14-10-7-11-15-29)32-18-17-27(24-40-32)39-43-37(2,3)38(4,5)44-39/h6-21,23-25H,22H2,1-5H3
InChIKeyCNPXBOJCNAWIPV-UHFFFAOYSA-N
MW577.54 g/mol
LogP8.11
Rot. Bonds4

About 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole

5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole (PubChem CID 144569501) has the molecular formula C38H36BN3O2 and a molecular weight of 577.54 g/mol. Its IUPAC name is 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole.

Molecular Properties

Compound Name5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole
PubChem CID144569501
Molecular FormulaC38H36BN3O2
Molecular Weight577.54 g/mol
Exact Mass577.29
IUPAC Name5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole
SMILESCC1Cc2c(ccn2-c2ccccc2)-c2c1c1cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)ccc1n2-c1ccccc1
InChIInChI=1S/C38H36BN3O2/c1-25-22-34-30(20-21-41(34)28-12-8-6-9-13-28)36-35(25)31-23-26(16-19-33(31)42(36)29-14-10-7-11-15-29)32-18-17-27(24-40-32)39-43-37(2,3)38(4,5)44-39/h6-21,23-25H,22H2,1-5H3
InChIKeyCNPXBOJCNAWIPV-UHFFFAOYSA-N
XLogP8.11
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9,9'-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-phenylene)bis(9H-carbazole)
CID 59372091
1-[3-[(1S,4R)-9-acetyl-1-(1-acetylindol-3-yl)-1,2,3,4-tetrahydrocarbazol-4-yl]indol-1-yl]ethanone
CID 127038395
5,10-Dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium chloride
CID 164611513
5,9-Dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164612817
5,9-Dimethyl-2-[1-(3-propylphenyl)indol-6-yl]phenanthridin-5-ium chloride
CID 164618343
5,10-Dimethyl-2-[1-[3-(3-methylbutyl)phenyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164628151
8,8-Bis(4-carbazol-9-ylphenyl)-11-fluoro-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168339181
1,6-Dibenzyl-5,11-dimethylpyrido[4,3-b]carbazole
CID 330921
3-(9,9-Dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole
CID 86070330
2,5-Bis(4-(carbazol-9-yl)phenyl)pyridine
CID 59413292
9,9'-(3,5-Pyridinediyldi-3,1-phenylene)bis(9H-carbazole)
CID 67574332
9,21-Dimethyl-9,21-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,22]tetracosa-1(17),2(10),3,5,7,11,13,15,18(22),19,23-undecaene
CID 146408812

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole?
The IUPAC name of 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole (CID 144569501) is 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole.
What is the SMILES notation for 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole?
The canonical SMILES for 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole is CC1Cc2c(ccn2-c2ccccc2)-c2c1c1cc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)ccc1n2-c1ccccc1.
What is the InChIKey of 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole?
The InChIKey is CNPXBOJCNAWIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BN3O2/c1-25-22-34-30(20-21-41(34)28-12-8-6-9-13-28)36-35(25)31-23-26(16-19-33(31)42(36)29-14-10-7-11-15-29)32-18-17-27(24-40-32)39-43-37(2,3)38(4,5)44-39/h6-21,23-25H,22H2,1-5H3.
What are the key properties of 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole?
5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole has a molecular weight of 577.54 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole is sourced from PubChem (CID 144569501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).