4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine

About 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine

4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 167271742) has the molecular formula C52H25FN4OS and a molecular weight of 772.86 g/mol. Its IUPAC name is 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name	4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID	167271742
Molecular Formula	C52H25FN4OS
Molecular Weight	772.86 g/mol
Exact Mass	772.17
IUPAC Name	4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILES	Fc1ccc2c3ccccc3c3ccc(-c4nc(-n5c6ccc7sc8ccc9c%10ccccc%10n%10c%11cccc5c%11c6c7c8c9%10)nc5c4oc4ccccc45)cc3c2c1
InChI	InChI=1S/C52H25FN4OS/c53-27-17-19-31-29-9-2-1-8-28(29)30-18-16-26(24-35(30)36(31)25-27)48-51-49(34-11-4-6-15-41(34)58-51)55-52(54-48)57-39-14-7-13-38-44(39)45-40(57)21-23-42-46(45)47-43(59-42)22-20-33-32-10-3-5-12-37(32)56(38)50(33)47/h1-25H
InChIKey	WOYVLYYEIWQHLY-UHFFFAOYSA-N
XLogP	14.54
TPSA	48.26 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.86
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 167271742) is 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine is Fc1ccc2c3ccccc3c3ccc(-c4nc(-n5c6ccc7sc8ccc9c%10ccccc%10n%10c%11cccc5c%11c6c7c8c9%10)nc5c4oc4ccccc45)cc3c2c1.

What is the InChIKey of 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is WOYVLYYEIWQHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H25FN4OS/c53-27-17-19-31-29-9-2-1-8-28(29)30-18-16-26(24-35(30)36(31)25-27)48-51-49(34-11-4-6-15-41(34)58-51)55-52(54-48)57-39-14-7-13-38-44(39)45-40(57)21-23-42-46(45)47-43(59-42)22-20-33-32-10-3-5-12-37(32)56(38)50(33)47/h1-25H.

What are the key properties of 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine?

4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 772.86 g/mol, XLogP of 14.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 167271742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).