2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C38H25N3S — CID 166867482

IUPAC2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(C3N=C(n4c5ccccc5c5cc6ccccc6cc54)Nc4c3sc3ccccc43)cc2)cc1
InChIInChI=1S/C38H25N3S/c1-2-10-24(11-3-1)25-18-20-26(21-19-25)35-37-36(30-15-7-9-17-34(30)42-37)40-38(39-35)41-32-16-8-6-14-29(32)31-22-27-12-4-5-13-28(27)23-33(31)41/h1-23,35H,(H,39,40)
InChIKeyMWLINXHFBPIYQR-UHFFFAOYSA-N
MW555.71 g/mol
LogP10.25
Rot. Bonds2

About 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166867482) has the molecular formula C38H25N3S and a molecular weight of 555.71 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID166867482
Molecular FormulaC38H25N3S
Molecular Weight555.71 g/mol
Exact Mass555.18
IUPAC Name2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(C3N=C(n4c5ccccc5c5cc6ccccc6cc54)Nc4c3sc3ccccc43)cc2)cc1
InChIInChI=1S/C38H25N3S/c1-2-10-24(11-3-1)25-18-20-26(21-19-25)35-37-36(30-15-7-9-17-34(30)42-37)40-38(39-35)41-32-16-8-6-14-29(32)31-22-27-12-4-5-13-28(27)23-33(31)41/h1-23,35H,(H,39,40)
InChIKeyMWLINXHFBPIYQR-UHFFFAOYSA-N
XLogP10.25
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 166945382
2-benzo[b]carbazol-5-yl-5-(2-naphthalen-2-yl-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzonitrile
CID 137433460
2-benzo[b]carbazol-5-yl-4-dibenzothiophen-3-yl-1,4-dihydro-[1]benzofuro[2,3-d]pyrimidine
CID 137433804
2-carbazol-9-yl-4-(3,5-diphenylphenyl)-1,4-dihydrothieno[3,2-d]pyrimidine
CID 144816175
5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole
CID 155475191
5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621664
5-[5-[4-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzo[b]carbazole
CID 172500432
2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167453324
5-(3-dibenzothiophen-3-yl-7-phenylquinoxalin-2-yl)benzo[b]carbazole
CID 139361418
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole
CID 163869835
5-[3-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[b]carbazole
CID 155034505
5-[5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621293

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 166867482) is 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(C3N=C(n4c5ccccc5c5cc6ccccc6cc54)Nc4c3sc3ccccc43)cc2)cc1.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is MWLINXHFBPIYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3S/c1-2-10-24(11-3-1)25-18-20-26(21-19-25)35-37-36(30-15-7-9-17-34(30)42-37)40-38(39-35)41-32-16-8-6-14-29(32)31-22-27-12-4-5-13-28(27)23-33(31)41/h1-23,35H,(H,39,40).
What are the key properties of 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 555.71 g/mol, XLogP of 10.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166867482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).