2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C50H31N3OS — CID 146491074

IUPAC2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=Cc2c(c3cc4ccccc4cc3n2-c2cccc3c2oc2cc(-c4nc(-c5cccc(-c6ccccc6)c5)c5sc6ccccc6c5n4)ccc23)CC1
InChIInChI=1S/C50H31N3OS/c1-2-12-30(13-3-1)31-16-10-17-34(26-31)46-49-47(39-19-7-9-23-45(39)55-49)52-50(51-46)35-24-25-37-38-20-11-22-42(48(38)54-44(37)29-35)53-41-21-8-6-18-36(41)40-27-32-14-4-5-15-33(32)28-43(40)53/h1-5,7-17,19-29H,6,18H2
InChIKeyRBUUKERPHDMNAT-UHFFFAOYSA-N
MW721.89 g/mol
LogP13.80
Rot. Bonds4

About 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146491074) has the molecular formula C50H31N3OS and a molecular weight of 721.89 g/mol. Its IUPAC name is 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146491074
Molecular FormulaC50H31N3OS
Molecular Weight721.89 g/mol
Exact Mass721.22
IUPAC Name2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=Cc2c(c3cc4ccccc4cc3n2-c2cccc3c2oc2cc(-c4nc(-c5cccc(-c6ccccc6)c5)c5sc6ccccc6c5n4)ccc23)CC1
InChIInChI=1S/C50H31N3OS/c1-2-12-30(13-3-1)31-16-10-17-34(26-31)46-49-47(39-19-7-9-23-45(39)55-49)52-50(51-46)35-24-25-37-38-20-11-22-42(48(38)54-44(37)29-35)53-41-21-8-6-18-36(41)40-27-32-14-4-5-15-33(32)28-43(40)53/h1-5,7-17,19-29H,6,18H2
InChIKeyRBUUKERPHDMNAT-UHFFFAOYSA-N
XLogP13.80
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]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
4-phenyl-2-[6-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501348
2-[6-(2-phenylbenzo[b]carbazol-5-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146491393
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978614
2-(4-phenylphenyl)-4-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158895567
4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 176818534
4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170213729
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
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
4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 166975746
4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166701927

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 146491074) is 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is C1=Cc2c(c3cc4ccccc4cc3n2-c2cccc3c2oc2cc(-c4nc(-c5cccc(-c6ccccc6)c5)c5sc6ccccc6c5n4)ccc23)CC1.
What is the InChIKey of 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RBUUKERPHDMNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3OS/c1-2-12-30(13-3-1)31-16-10-17-34(26-31)46-49-47(39-19-7-9-23-45(39)55-49)52-50(51-46)35-24-25-37-38-20-11-22-42(48(38)54-44(37)29-35)53-41-21-8-6-18-36(41)40-27-32-14-4-5-15-33(32)28-43(40)53/h1-5,7-17,19-29H,6,18H2.
What are the key properties of 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 721.89 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,2-dihydrobenzo[b]carbazol-5-yl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146491074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).