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

C46H26ClN3O2 — CID 168826499

IUPAC8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc2oc3c(-c4cccc5oc6ccc(-c7cccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)c7)cc6c45)ncnc3c2c1
InChIInChI=1S/C46H26ClN3O2/c47-31-18-21-41-37(25-31)45-46(52-41)44(48-26-49-45)34-13-7-15-42-43(34)36-24-30(17-20-40(36)51-42)28-9-6-8-27(22-28)29-16-19-39-35(23-29)33-12-4-5-14-38(33)50(39)32-10-2-1-3-11-32/h1-26H
InChIKeyLTQCXCQGJWYLNY-UHFFFAOYSA-N
MW688.19 g/mol
LogP13.03
Rot. Bonds4

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

8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 168826499) has the molecular formula C46H26ClN3O2 and a molecular weight of 688.19 g/mol. Its IUPAC name is 8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID168826499
Molecular FormulaC46H26ClN3O2
Molecular Weight688.19 g/mol
Exact Mass687.17
IUPAC Name8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc2oc3c(-c4cccc5oc6ccc(-c7cccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)c7)cc6c45)ncnc3c2c1
InChIInChI=1S/C46H26ClN3O2/c47-31-18-21-41-37(25-31)45-46(52-41)44(48-26-49-45)34-13-7-15-42-43(34)36-24-30(17-20-40(36)51-42)28-9-6-8-27(22-28)29-16-19-39-35(23-29)33-12-4-5-14-38(33)50(39)32-10-2-1-3-11-32/h1-26H
InChIKeyLTQCXCQGJWYLNY-UHFFFAOYSA-N
XLogP13.03
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.19
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-8-[3-(3-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 168826475
4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-7-[3-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 168826473
4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-9-[3-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 168826414
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
8-dibenzofuran-4-yl-4-[4-[3-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 135163814
4-[3-(3-carbazol-9-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578602
4-[3-(3-carbazol-9-ylphenyl)phenyl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485295
8-carbazol-9-yl-4-[3-[5-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-1-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 135163806
3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-9-phenylcarbazole
CID 118507827
3-[9-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 138475154
4-[3-(3-dibenzofuran-1-ylphenyl)phenyl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485301
3-[2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]phenyl]-9-phenylcarbazole
CID 154602257

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 168826499) is 8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine is Clc1ccc2oc3c(-c4cccc5oc6ccc(-c7cccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)c7)cc6c45)ncnc3c2c1.
What is the InChIKey of 8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is LTQCXCQGJWYLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26ClN3O2/c47-31-18-21-41-37(25-31)45-46(52-41)44(48-26-49-45)34-13-7-15-42-43(34)36-24-30(17-20-40(36)51-42)28-9-6-8-27(22-28)29-16-19-39-35(23-29)33-12-4-5-14-38(33)50(39)32-10-2-1-3-11-32/h1-26H.
What are the key properties of 8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 688.19 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 168826499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).