2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C50H29N3S2 — CID 164707512

IUPAC2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5sc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c5ccccc45)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C50H29N3S2/c1-2-12-30(13-3-1)31-22-24-32(25-23-31)47-49-48(38-18-8-11-21-43(38)55-49)52-50(51-47)39-29-45-46(37-17-5-4-14-34(37)39)40-28-33(26-27-44(40)54-45)53-41-19-9-6-15-35(41)36-16-7-10-20-42(36)53/h1-29H
InChIKeyBASSMOAHZWUNMG-UHFFFAOYSA-N
MW735.94 g/mol
LogP14.46
Rot. Bonds4

About 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 164707512) has the molecular formula C50H29N3S2 and a molecular weight of 735.94 g/mol. Its IUPAC name is 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID164707512
Molecular FormulaC50H29N3S2
Molecular Weight735.94 g/mol
Exact Mass735.18
IUPAC Name2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5sc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c5ccccc45)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C50H29N3S2/c1-2-12-30(13-3-1)31-22-24-32(25-23-31)47-49-48(38-18-8-11-21-43(38)55-49)52-50(51-47)39-29-45-46(37-17-5-4-14-34(37)39)40-28-33(26-27-44(40)54-45)53-41-19-9-6-15-35(41)36-16-7-10-20-42(36)53/h1-29H
InChIKeyBASSMOAHZWUNMG-UHFFFAOYSA-N
XLogP14.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
10-benzo[b]carbazol-5-yl-7-phenyl-5-(4-phenylquinazolin-2-yl)benzo[c]carbazole;2-(10-carbazol-9-yl-7-phenylbenzo[c]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-carbazol-9-yl-7-phenyl-5-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 164984379
2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118530433
12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole
CID 154968575
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519398
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978273
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104

Frequently Asked Questions

What is the IUPAC name of 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 164707512) is 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cc5sc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c5ccccc45)nc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BASSMOAHZWUNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S2/c1-2-12-30(13-3-1)31-22-24-32(25-23-31)47-49-48(38-18-8-11-21-43(38)55-49)52-50(51-47)39-29-45-46(37-17-5-4-14-34(37)39)40-28-33(26-27-44(40)54-45)53-41-19-9-6-15-35(41)36-16-7-10-20-42(36)53/h1-29H.
What are the key properties of 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 735.94 g/mol, XLogP of 14.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 164707512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).