2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

C43H31N3S — CID 163668187

IUPAC2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(C[C@H](Cc3ccc(-c4cccc5c4[nH]c4ccccc45)cc3)c3ncc4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C43H31N3S/c1-2-9-30(10-3-1)31-21-17-28(18-22-31)25-33(43-44-27-40-42(46-43)37-12-5-7-16-39(37)47-40)26-29-19-23-32(24-20-29)34-13-8-14-36-35-11-4-6-15-38(35)45-41(34)36/h1-24,27,33,45H,25-26H2/t33-/m1/s1
InChIKeyJAGIFMHRXICULH-MGBGTMOVSA-N
MW621.81 g/mol
LogP11.38
Rot. Bonds7

About 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163668187) has the molecular formula C43H31N3S and a molecular weight of 621.81 g/mol. Its IUPAC name is 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163668187
Molecular FormulaC43H31N3S
Molecular Weight621.81 g/mol
Exact Mass621.22
IUPAC Name2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(C[C@H](Cc3ccc(-c4cccc5c4[nH]c4ccccc45)cc3)c3ncc4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C43H31N3S/c1-2-9-30(10-3-1)31-21-17-28(18-22-31)25-33(43-44-27-40-42(46-43)37-12-5-7-16-39(37)47-40)26-29-19-23-32(24-20-29)34-13-8-14-36-35-11-4-6-15-38(35)45-41(34)36/h1-24,27,33,45H,25-26H2/t33-/m1/s1
InChIKeyJAGIFMHRXICULH-MGBGTMOVSA-N
XLogP11.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 163668187) is 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(C[C@H](Cc3ccc(-c4cccc5c4[nH]c4ccccc45)cc3)c3ncc4sc5ccccc5c4n3)cc2)cc1.
What is the InChIKey of 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JAGIFMHRXICULH-MGBGTMOVSA-N. The full InChI is InChI=1S/C43H31N3S/c1-2-9-30(10-3-1)31-21-17-28(18-22-31)25-33(43-44-27-40-42(46-43)37-12-5-7-16-39(37)47-40)26-29-19-23-32(24-20-29)34-13-8-14-36-35-11-4-6-15-38(35)45-41(34)36/h1-24,27,33,45H,25-26H2/t33-/m1/s1.
What are the key properties of 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 621.81 g/mol, XLogP of 11.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[4-(9H-carbazol-1-yl)phenyl]-3-(4-phenylphenyl)propan-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163668187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).