1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine

C47H27N3OS — CID 122599819

IUPAC1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-n2c3ccccc3c3c4c5ccc(-c6nccc7c6sc6ccccc67)cc5n(-c5ccc6c(c5)oc5ccccc56)c4ccc32)cc1
InChIInChI=1S/C47H27N3OS/c1-2-10-29(11-3-1)49-37-15-7-4-14-35(37)44-38(49)22-23-39-45(44)36-20-18-28(46-47-34(24-25-48-46)33-13-6-9-17-43(33)52-47)26-40(36)50(39)30-19-21-32-31-12-5-8-16-41(31)51-42(32)27-30/h1-27H
InChIKeyZHZLIOFOULLNIJ-UHFFFAOYSA-N
MW681.82 g/mol
LogP13.21
Rot. Bonds3

About 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine

1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 122599819) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID122599819
Molecular FormulaC47H27N3OS
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC Name1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-n2c3ccccc3c3c4c5ccc(-c6nccc7c6sc6ccccc67)cc5n(-c5ccc6c(c5)oc5ccccc56)c4ccc32)cc1
InChIInChI=1S/C47H27N3OS/c1-2-10-29(11-3-1)49-37-15-7-4-14-35(37)44-38(49)22-23-39-45(44)36-20-18-28(46-47-34(24-25-48-46)33-13-6-9-17-43(33)52-47)26-40(36)50(39)30-19-21-32-31-12-5-8-16-41(31)51-42(32)27-30/h1-27H
InChIKeyZHZLIOFOULLNIJ-UHFFFAOYSA-N
XLogP13.21
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

9-(7-dibenzofuran-3-yldibenzofuran-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170285118
12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;12-dibenzothiophen-4-yl-5-phenylindolo[3,2-c]carbazole
CID 164963553
5-[3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-2-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154413
5-(7-dibenzofuran-2-yldibenzothiophen-3-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170286844
lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 159959675
3-[9-(3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142497220
[4-[3-(9-dibenzofuran-3-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-trimethylsilane;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 157100494
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
3-(9-dibenzofuran-3-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658931
9-dibenzofuran-3-yl-14-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-dibenzofuran-3-yl-14-[4-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 165079069
14-(7-dibenzothiophen-2-yldibenzofuran-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170688519
3-[9-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142497124

Frequently Asked Questions

What is the IUPAC name of 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine (CID 122599819) is 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine is c1ccc(-n2c3ccccc3c3c4c5ccc(-c6nccc7c6sc6ccccc67)cc5n(-c5ccc6c(c5)oc5ccccc56)c4ccc32)cc1.
What is the InChIKey of 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is ZHZLIOFOULLNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-2-10-29(11-3-1)49-37-15-7-4-14-35(37)44-38(49)22-23-39-45(44)36-20-18-28(46-47-34(24-25-48-46)33-13-6-9-17-43(33)52-47)26-40(36)50(39)30-19-21-32-31-12-5-8-16-41(31)51-42(32)27-30/h1-27H.
What are the key properties of 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine?
1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 681.82 g/mol, XLogP of 13.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 122599819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).