2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C50H29N3OS — CID 146491011

IUPAC2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5oc6c(-n7c8ccccc8c8c9ccccc9ccc87)cccc6c45)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C50H29N3OS/c1-2-12-30(13-3-1)31-24-26-33(27-25-31)46-49-47(36-17-7-9-23-43(36)55-49)52-50(51-46)38-19-11-22-42-45(38)37-18-10-21-41(48(37)54-42)53-39-20-8-6-16-35(39)44-34-15-5-4-14-32(34)28-29-40(44)53/h1-29H
InChIKeyFRMCQMPSYKNIKG-UHFFFAOYSA-N
MW719.87 g/mol
LogP14.00
Rot. Bonds4

About 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146491011) has the molecular formula C50H29N3OS and a molecular weight of 719.87 g/mol. Its IUPAC name is 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146491011
Molecular FormulaC50H29N3OS
Molecular Weight719.87 g/mol
Exact Mass719.20
IUPAC Name2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5oc6c(-n7c8ccccc8c8c9ccccc9ccc87)cccc6c45)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C50H29N3OS/c1-2-12-30(13-3-1)31-24-26-33(27-25-31)46-49-47(36-17-7-9-23-43(36)55-49)52-50(51-46)38-19-11-22-42-45(38)37-18-10-21-41(48(37)54-42)53-39-20-8-6-16-35(39)44-34-15-5-4-14-32(34)28-29-40(44)53/h1-29H
InChIKeyFRMCQMPSYKNIKG-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[11.8.0.02,11.03,8.016,21]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-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501389
2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146491393
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-cyclohexa-1,3-dien-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 166701995
4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501348
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
2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501414
2-[9-(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-4-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163564942
14-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-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 130333981
4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166701927
4-naphthalen-2-yl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501470
4-(9-phenylcarbazol-2-yl)-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091957

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 146491011) is 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc5oc6c(-n7c8ccccc8c8c9ccccc9ccc87)cccc6c45)nc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FRMCQMPSYKNIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3OS/c1-2-12-30(13-3-1)31-24-26-33(27-25-31)46-49-47(36-17-7-9-23-43(36)55-49)52-50(51-46)38-19-11-22-42-45(38)37-18-10-21-41(48(37)54-42)53-39-20-8-6-16-35(39)44-34-15-5-4-14-32(34)28-29-40(44)53/h1-29H.
What are the key properties of 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[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 2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146491011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).