4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C34H23N3O — CID 166982387

IUPAC4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCc1ccccc1-c1ccc2c3ccccc3n(-c3ncc4c(n3)-c3cccc5cccc(c35)O4)c2c1C
InChIInChI=1S/C34H23N3O/c1-20-9-3-4-12-23(20)24-17-18-26-25-13-5-6-15-28(25)37(33(26)21(24)2)34-35-19-30-32(36-34)27-14-7-10-22-11-8-16-29(38-30)31(22)27/h3-19H,1-2H3
InChIKeyCXXUKXLFNFTIBX-UHFFFAOYSA-N
MW489.58 g/mol
LogP8.78
Rot. Bonds2

About 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 166982387) has the molecular formula C34H23N3O and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID166982387
Molecular FormulaC34H23N3O
Molecular Weight489.58 g/mol
Exact Mass489.18
IUPAC Name4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCc1ccccc1-c1ccc2c3ccccc3n(-c3ncc4c(n3)-c3cccc5cccc(c35)O4)c2c1C
InChIInChI=1S/C34H23N3O/c1-20-9-3-4-12-23(20)24-17-18-26-25-13-5-6-15-28(25)37(33(26)21(24)2)34-35-19-30-32(36-34)27-14-7-10-22-11-8-16-29(38-30)31(22)27/h3-19H,1-2H3
InChIKeyCXXUKXLFNFTIBX-UHFFFAOYSA-N
XLogP8.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

2-(4,8-dimethylnaphthalen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylcarbazole
CID 118098237
9-[4,6-bis(1-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-methylcarbazole
CID 23399530
5-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 142370368
4,12-di(carbazol-9-yl)-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 122466267
9-[2-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 67374081
11-[3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[a]carbazole
CID 170039445
12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
CID 138569003
12-(8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-15-phenyl-24-oxa-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 139539213
23-[4-(2-methylphenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 144645406
[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)carbazol-9-yl]phenyl]-diphenylborane
CID 177127194
15-(12-phenanthren-2-ylindolo[3,2-c]carbazol-5-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146360390
15-(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-benzo[a]carbazol-11-yl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;15-benzo[b]carbazol-5-yl-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 159397556

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 166982387) is 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is Cc1ccccc1-c1ccc2c3ccccc3n(-c3ncc4c(n3)-c3cccc5cccc(c35)O4)c2c1C.
What is the InChIKey of 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is CXXUKXLFNFTIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O/c1-20-9-3-4-12-23(20)24-17-18-26-25-13-5-6-15-28(25)37(33(26)21(24)2)34-35-19-30-32(36-34)27-14-7-10-22-11-8-16-29(38-30)31(22)27/h3-19H,1-2H3.
What are the key properties of 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 489.58 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-2-(2-methylphenyl)carbazol-9-yl]-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 166982387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).