14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C44H25N3OS — CID 168826445

IUPAC14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cccc5sc6cccc(-c7cnc8c(n7)oc7ccc9ccccc9c78)c6c45)cc32)cc1
InChIInChI=1S/C44H25N3OS/c1-2-11-28(12-3-1)47-35-17-7-6-14-31(35)32-22-20-27(24-36(32)47)30-15-8-18-38-41(30)42-33(16-9-19-39(42)49-38)34-25-45-43-40-29-13-5-4-10-26(29)21-23-37(40)48-44(43)46-34/h1-25H
InChIKeySOMPFIJGACVIJP-UHFFFAOYSA-N
MW643.77 g/mol
LogP12.33
Rot. Bonds3

About 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 168826445) has the molecular formula C44H25N3OS and a molecular weight of 643.77 g/mol. Its IUPAC name is 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID168826445
Molecular FormulaC44H25N3OS
Molecular Weight643.77 g/mol
Exact Mass643.17
IUPAC Name14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cccc5sc6cccc(-c7cnc8c(n7)oc7ccc9ccccc9c78)c6c45)cc32)cc1
InChIInChI=1S/C44H25N3OS/c1-2-11-28(12-3-1)47-35-17-7-6-14-31(35)32-22-20-27(24-36(32)47)30-15-8-18-38-41(30)42-33(16-9-19-39(42)49-38)34-25-45-43-40-29-13-5-4-10-26(29)21-23-37(40)48-44(43)46-34/h1-25H
InChIKeySOMPFIJGACVIJP-UHFFFAOYSA-N
XLogP12.33
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Related Compounds

14-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137442487
14-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 168826503
14-[4-[3-(9-phenylcarbazol-3-yl)-9H-fluoren-9-yl]phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456946
14-[3-(3-benzo[a]carbazol-11-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456617
2-(4-dibenzofuran-2-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534556
2-[9-(4-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510069
2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118154616
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
2-[8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-9-phenylcarbazole
CID 158697804
16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147064264
2-[9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 166510060
2-[9-(3-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510074

Frequently Asked Questions

What is the IUPAC name of 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 168826445) is 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc(-n2c3ccccc3c3ccc(-c4cccc5sc6cccc(-c7cnc8c(n7)oc7ccc9ccccc9c78)c6c45)cc32)cc1.
What is the InChIKey of 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is SOMPFIJGACVIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3OS/c1-2-11-28(12-3-1)47-35-17-7-6-14-31(35)32-22-20-27(24-36(32)47)30-15-8-18-38-41(30)42-33(16-9-19-39(42)49-38)34-25-45-43-40-29-13-5-4-10-26(29)21-23-37(40)48-44(43)46-34/h1-25H.
What are the key properties of 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 643.77 g/mol, XLogP of 12.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[9-(9-phenylcarbazol-2-yl)dibenzothiophen-1-yl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 168826445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).