4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C46H27N3OS — CID 149083793

IUPAC4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c4c3c2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-12-28(13-4-1)30-22-24-38-35(26-30)32-16-7-9-19-37(32)49(38)31-23-25-40-36(27-31)42-34(18-11-21-41(42)51-40)46-47-43(29-14-5-2-6-15-29)45-44(48-46)33-17-8-10-20-39(33)50-45/h1-27H
InChIKeyQQVQHIFYGZQKPT-UHFFFAOYSA-N
MW669.81 g/mol
LogP12.84
Rot. Bonds4

About 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 149083793) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID149083793
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c4c3c2)cc1
InChIInChI=1S/C46H27N3OS/c1-3-12-28(13-4-1)30-22-24-38-35(26-30)32-16-7-9-19-37(32)49(38)31-23-25-40-36(27-31)42-34(18-11-21-41(42)51-40)46-47-43(29-14-5-2-6-15-29)45-44(48-46)33-17-8-10-20-39(33)50-45/h1-27H
InChIKeyQQVQHIFYGZQKPT-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

4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148739924
4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978356
9-[9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]-3-(3-phenylphenyl)carbazole
CID 165166733
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519730
9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole
CID 166913990
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 160819302
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118232398
2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 147750654
9-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 169011197
2-phenyl-4-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 158321422
9-[6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzofuran-3-yl]carbazole
CID 169011026
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 149083793) is 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c4c3c2)cc1.
What is the InChIKey of 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is QQVQHIFYGZQKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-3-12-28(13-4-1)30-22-24-38-35(26-30)32-16-7-9-19-37(32)49(38)31-23-25-40-36(27-31)42-34(18-11-21-41(42)51-40)46-47-43(29-14-5-2-6-15-29)45-44(48-46)33-17-8-10-20-39(33)50-45/h1-27H.
What are the key properties of 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine 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 4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 149083793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).