5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole

C46H27N3OS — CID 118154691

IUPAC5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3cccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c3)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-12-28(13-3-1)37-27-38(35-20-11-19-34-32-17-6-9-23-42(32)51-45(34)35)48-46(47-37)29-14-10-15-30(26-29)49-39-21-7-4-18-36(39)43-40(49)25-24-33-31-16-5-8-22-41(31)50-44(33)43/h1-27H
InChIKeyPFXPXKZTLBILQK-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole

5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 118154691) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
PubChem CID118154691
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3cccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c3)n2)cc1
InChIInChI=1S/C46H27N3OS/c1-2-12-28(13-3-1)37-27-38(35-20-11-19-34-32-17-6-9-23-42(32)51-45(34)35)48-46(47-37)29-14-10-15-30(26-29)49-39-21-7-4-18-36(39)43-40(49)25-24-33-31-16-5-8-22-41(31)50-44(33)43/h1-27H
InChIKeyPFXPXKZTLBILQK-UHFFFAOYSA-N
XLogP12.84
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
CID 118154172
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
14-[4-[2-dibenzothiophen-4-yl-6-(4-phenylphenyl)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;14-[4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)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;5-[4-(2-dibenzothiophen-4-yl-6-phenyl-4-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-(2-dibenzothiophen-4-yl-6-phenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;14-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-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
CID 159310143
5-dibenzofuran-3-yl-11-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
CID 146541929
5-[6-dibenzothiophen-4-yl-4-(3-phenylphenyl)-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
CID 118154375
5-[2-dibenzofuran-4-yl-6-(4-phenylphenyl)-4-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154029
5-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 161186083
9-[3-carbazol-9-yl-5-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]carbazole;2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 161457471
5-[2-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]carbazole;5-[2-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]carbazole;4-[2-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole;3-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 159116407
11-(4-dibenzofuran-4-yl-6-phenylpyrimidin-2-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 146543268
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole;2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-7-yl)-4,6-diphenyl-1,3,5-triazine
CID 161097020
15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 140957411

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole (CID 118154691) is 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3cccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)c3)n2)cc1.
What is the InChIKey of 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is PFXPXKZTLBILQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-2-12-28(13-3-1)37-27-38(35-20-11-19-34-32-17-6-9-23-42(32)51-45(34)35)48-46(47-37)29-14-10-15-30(26-29)49-39-21-7-4-18-36(39)43-40(49)25-24-33-31-16-5-8-22-41(31)50-44(33)43/h1-27H.
What are the key properties of 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole?
5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 669.81 g/mol, XLogP of 12.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 118154691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).