2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C48H27N3OS — CID 146491398

IUPAC2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4oc5ccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)cc5c34)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-13-30(14-3-1)46-45-34-17-8-9-20-41(34)53-48(45)50-47(49-46)35-18-10-19-40-42(35)36-27-31(23-26-39(36)52-40)51-37-24-21-28-11-4-6-15-32(28)43(37)44-33-16-7-5-12-29(33)22-25-38(44)51/h1-27H
InChIKeyJOYRSVXQPSZGET-UHFFFAOYSA-N
MW693.83 g/mol
LogP13.48
Rot. Bonds3

About 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 146491398) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID146491398
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4oc5ccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)cc5c34)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-13-30(14-3-1)46-45-34-17-8-9-20-41(34)53-48(45)50-47(49-46)35-18-10-19-40-42(35)36-27-31(23-26-39(36)52-40)51-37-24-21-28-11-4-6-15-32(28)43(37)44-33-16-7-5-12-29(33)22-25-38(44)51/h1-27H
InChIKeyJOYRSVXQPSZGET-UHFFFAOYSA-N
XLogP13.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

7-[5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-10-yl]benzo[c]carbazole
CID 154968711
12-[9-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 146491103
12-[9-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[9-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[9-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163754953
2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162501414
9-[9-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-3-phenylcarbazole
CID 166913990
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130231214
4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 163641162
19-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917192
12-[3-dibenzofuran-3-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155430205
2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 172624886
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 146491123
20-(8-benzo[c]carbazol-7-yldibenzofuran-1-yl)-24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 134516199

Frequently Asked Questions

What is the IUPAC name of 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 146491398) is 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3cccc4oc5ccc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)cc5c34)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JOYRSVXQPSZGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-13-30(14-3-1)46-45-34-17-8-9-20-41(34)53-48(45)50-47(49-46)35-18-10-19-40-42(35)36-27-31(23-26-39(36)52-40)51-37-24-21-28-11-4-6-15-32(28)43(37)44-33-16-7-5-12-29(33)22-25-38(44)51/h1-27H.
What are the key properties of 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 693.83 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(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-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 146491398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).