2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C50H29N3S2 — CID 170183534

IUPAC2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4-c4cccc6c(-n7c8ccccc8c8ccccc87)ccc(c46)S5)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C50H29N3S2/c1-2-12-30(13-3-1)31-24-26-32(27-25-31)47-49-48(36-16-6-9-22-42(36)55-49)52-50(51-47)38-19-11-23-43-46(38)37-18-10-17-35-41(28-29-44(54-43)45(35)37)53-39-20-7-4-14-33(39)34-15-5-8-21-40(34)53/h1-29H
InChIKeyNLDUOZDTEKUIGZ-UHFFFAOYSA-N
MW735.94 g/mol
LogP14.23
Rot. Bonds4

About 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170183534) has the molecular formula C50H29N3S2 and a molecular weight of 735.94 g/mol. Its IUPAC name is 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170183534
Molecular FormulaC50H29N3S2
Molecular Weight735.94 g/mol
Exact Mass735.18
IUPAC Name2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4-c4cccc6c(-n7c8ccccc8c8ccccc87)ccc(c46)S5)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C50H29N3S2/c1-2-12-30(13-3-1)31-24-26-32(27-25-31)47-49-48(36-16-6-9-22-42(36)55-49)52-50(51-47)38-19-11-23-43-46(38)37-18-10-17-35-41(28-29-44(54-43)45(35)37)53-39-20-7-4-14-33(39)34-15-5-8-21-40(34)53/h1-29H
InChIKeyNLDUOZDTEKUIGZ-UHFFFAOYSA-N
XLogP14.23
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 ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162780993
2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118530433
2-(3-carbazol-9-yldibenzothiophen-4-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118530436
2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162781009
2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164707512
2-(6-benzo[c]carbazol-7-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146491011
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158148517
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495
2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 129207904
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501389

Frequently Asked Questions

What is the IUPAC name of 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170183534) is 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc5c4-c4cccc6c(-n7c8ccccc8c8ccccc87)ccc(c46)S5)nc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NLDUOZDTEKUIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S2/c1-2-12-30(13-3-1)31-24-26-32(27-25-31)47-49-48(36-16-6-9-22-42(36)55-49)52-50(51-47)38-19-11-23-43-46(38)37-18-10-17-35-41(28-29-44(54-43)45(35)37)53-39-20-7-4-14-33(39)34-15-5-8-21-40(34)53/h1-29H.
What are the key properties of 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 735.94 g/mol, XLogP of 14.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170183534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).