4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

C50H29N3OS — CID 162501348

IUPAC4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2c4ccccc4ccc2n3-c2cccc3c2oc2cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc23)cc1
InChIInChI=1S/C50H29N3OS/c1-3-12-30(13-4-1)33-24-26-40-39(28-33)45-35-17-8-7-14-31(35)23-27-41(45)53(40)42-20-11-19-37-36-25-22-34(29-43(36)54-48(37)42)50-51-46(32-15-5-2-6-16-32)49-47(52-50)38-18-9-10-21-44(38)55-49/h1-29H
InChIKeyPJZARFDJMYYMGU-UHFFFAOYSA-N
MW719.87 g/mol
LogP14.00
Rot. Bonds4

About 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 162501348) has the molecular formula C50H29N3OS and a molecular weight of 719.87 g/mol. Its IUPAC name is 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID162501348
Molecular FormulaC50H29N3OS
Molecular Weight719.87 g/mol
Exact Mass719.20
IUPAC Name4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2c4ccccc4ccc2n3-c2cccc3c2oc2cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc23)cc1
InChIInChI=1S/C50H29N3OS/c1-3-12-30(13-4-1)33-24-26-40-39(28-33)45-35-17-8-7-14-31(35)23-27-41(45)53(40)42-20-11-19-37-36-25-22-34(29-43(36)54-48(37)42)50-51-46(32-15-5-2-6-16-32)49-47(52-50)38-18-9-10-21-44(38)55-49/h1-29H
InChIKeyPJZARFDJMYYMGU-UHFFFAOYSA-N
XLogP14.00
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-3-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501397
4-phenyl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153090525
2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146491011
2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501414
2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(6-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-naphthalen-2-yl-2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163995356
2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146491393
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
7-[7-[4-naphthalen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[c]carbazole
CID 162501371
4-naphthalen-2-yl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501470
2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146491074
2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501389
5-naphthalen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 155335297

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 162501348) is 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2c4ccccc4ccc2n3-c2cccc3c2oc2cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)ccc23)cc1.
What is the InChIKey of 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is PJZARFDJMYYMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3OS/c1-3-12-30(13-4-1)33-24-26-40-39(28-33)45-35-17-8-7-14-31(35)23-27-41(45)53(40)42-20-11-19-37-36-25-22-34(29-43(36)54-48(37)42)50-51-46(32-15-5-2-6-16-32)49-47(52-50)38-18-9-10-21-44(38)55-49/h1-29H.
What are the key properties of 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 719.87 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 162501348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).