2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C52H29N3OS — CID 142569719

IUPAC2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4c(-c5ccc6oc7ccc8ccccc8c7c6c5)cccc4c4c5ccccc5c5ccccc5c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C52H29N3OS/c1-2-14-31(15-3-1)47-51-48(39-21-10-11-24-44(39)57-51)54-52(53-47)55-49-34(32-26-27-42-41(29-32)45-33-16-5-4-13-30(33)25-28-43(45)56-42)22-12-23-40(49)46-37-19-8-6-17-35(37)36-18-7-9-20-38(36)50(46)55/h1-29H
InChIKeyMMNXLXQHLKCQLN-UHFFFAOYSA-N
MW743.89 g/mol
LogP14.63
Rot. Bonds3

About 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142569719) has the molecular formula C52H29N3OS and a molecular weight of 743.89 g/mol. Its IUPAC name is 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142569719
Molecular FormulaC52H29N3OS
Molecular Weight743.89 g/mol
Exact Mass743.20
IUPAC Name2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4c(-c5ccc6oc7ccc8ccccc8c7c6c5)cccc4c4c5ccccc5c5ccccc5c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C52H29N3OS/c1-2-14-31(15-3-1)47-51-48(39-21-10-11-24-44(39)57-51)54-52(53-47)55-49-34(32-26-27-42-41(29-32)45-33-16-5-4-13-30(33)25-28-43(45)56-42)22-12-23-40(49)46-37-19-8-6-17-35(37)36-18-7-9-20-38(36)50(46)55/h1-29H
InChIKeyMMNXLXQHLKCQLN-UHFFFAOYSA-N
XLogP14.63
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.89
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(8-naphtho[2,1-b][1]benzofuran-9-ylbenzo[c]carbazol-7-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142569946
2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142571288
5-naphthalen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 155335297
2-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-4-naphtho[2,1-b][1]benzofuran-10-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155485483
4-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473071
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129863
2-benzo[a]carbazol-11-yl-4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167289432
24-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593179
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407

Frequently Asked Questions

What is the IUPAC name of 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 142569719) is 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4c(-c5ccc6oc7ccc8ccccc8c7c6c5)cccc4c4c5ccccc5c5ccccc5c43)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is MMNXLXQHLKCQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3OS/c1-2-14-31(15-3-1)47-51-48(39-21-10-11-24-44(39)57-51)54-52(53-47)55-49-34(32-26-27-42-41(29-32)45-33-16-5-4-13-30(33)25-28-43(45)56-42)22-12-23-40(49)46-37-19-8-6-17-35(37)36-18-7-9-20-38(36)50(46)55/h1-29H.
What are the key properties of 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 743.89 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(19-naphtho[2,1-b][1]benzofuran-10-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142569719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).