14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C47H28N2OS — CID 118154562

IUPAC14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)c3)nc(-c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C47H28N2OS/c1-2-11-29(12-3-1)32-27-38(48-39(28-32)31-21-24-45-37(26-31)34-15-6-9-20-44(34)51-45)30-13-10-14-33(25-30)49-40-18-7-4-16-35(40)46-41(49)22-23-43-47(46)36-17-5-8-19-42(36)50-43/h1-28H
InChIKeyQDVKDHYIQLMFEZ-UHFFFAOYSA-N
MW668.82 g/mol
LogP13.45
Rot. Bonds4

About 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 118154562) has the molecular formula C47H28N2OS and a molecular weight of 668.82 g/mol. Its IUPAC name is 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID118154562
Molecular FormulaC47H28N2OS
Molecular Weight668.82 g/mol
Exact Mass668.19
IUPAC Name14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)c3)nc(-c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C47H28N2OS/c1-2-11-29(12-3-1)32-27-38(48-39(28-32)31-21-24-45-37(26-31)34-15-6-9-20-44(34)51-45)30-13-10-14-33(25-30)49-40-18-7-4-16-35(40)46-41(49)22-23-43-47(46)36-17-5-8-19-42(36)50-43/h1-28H
InChIKeyQDVKDHYIQLMFEZ-UHFFFAOYSA-N
XLogP13.45
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

14-[3-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-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;14-[3-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-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 158441101
5-[3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-2-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154413
9-dibenzofuran-2-yl-3-dibenzothiophen-2-ylcarbazole;3-dibenzofuran-2-yl-9-(3-phenylphenyl)carbazole;3,9-di(dibenzothiophen-2-yl)carbazole
CID 158258330
9-[3-dibenzofuran-2-yl-5-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole;9-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazole;9-[4-[3-phenyl-5-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]carbazole
CID 162190539
14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-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 126630930
3-[9-(3-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole
CID 155305717
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(3,5-diphenylphenyl)carbazole;3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(3,5-diphenylphenyl)carbazole;3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 159055285
9-[8-(6-dibenzothiophen-2-yl-2-pyridinyl)dibenzofuran-2-yl]carbazole
CID 89433743
3-[9-(6-dibenzofuran-3-yl-4-phenyl-2-pyridinyl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 168768114
3-dibenzofuran-2-yl-9-phenylcarbazole;3-dibenzofuran-2-yl-9-(3-phenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-naphthalen-2-ylcarbazole;3-dibenzothiophen-2-yl-9-phenylcarbazole;3-dibenzothiophen-2-yl-9-(4-phenylphenyl)carbazole
CID 158742909
14-[3-[2-dibenzofuran-2-yl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-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;14-[3-[6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-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;14-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]-9-oxa-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 159262788
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-(8-phenyldibenzofuran-2-yl)carbazole;3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-2-yl)carbazole;9-(8-phenyldibenzothiophen-2-yl)-3-[9-(8-phenyldibenzothiophen-2-yl)carbazol-3-yl]carbazole
CID 161271655

Frequently Asked Questions

What is the IUPAC name of 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-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 118154562) is 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)c3)nc(-c3ccc4sc5ccccc5c4c3)c2)cc1.
What is the InChIKey of 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is QDVKDHYIQLMFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2OS/c1-2-11-29(12-3-1)32-27-38(48-39(28-32)31-21-24-45-37(26-31)34-15-6-9-20-44(34)51-45)30-13-10-14-33(25-30)49-40-18-7-4-16-35(40)46-41(49)22-23-43-47(46)36-17-5-8-19-42(36)50-43/h1-28H.
What are the key properties of 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 668.82 g/mol, XLogP of 13.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(6-dibenzothiophen-2-yl-4-phenyl-2-pyridinyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 118154562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).