6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline

C49H26N4OS — CID 156515410

IUPAC6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline
SMILESc1ccc2cc3cc4c(cc3cc2c1)nc1c2sc3c5ccccc5ccc3c2cc(-c2ccc(-c3cc5cncnc5c5c3oc3ccccc35)cc2)n41
InChIInChI=1S/C49H26N4OS/c1-2-9-31-20-33-23-42-40(22-32(33)19-30(31)8-1)52-49-48-39(36-18-17-27-7-3-4-10-35(27)47(36)55-48)24-41(53(42)49)29-15-13-28(14-16-29)38-21-34-25-50-26-51-45(34)44-37-11-5-6-12-43(37)54-46(38)44/h1-26H
InChIKeyIYGXQWVEGXINGA-UHFFFAOYSA-N
MW718.84 g/mol
LogP13.49
Rot. Bonds2

About 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline

6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline (PubChem CID 156515410) has the molecular formula C49H26N4OS and a molecular weight of 718.84 g/mol. Its IUPAC name is 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline.

Molecular Properties

Compound Name6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline
PubChem CID156515410
Molecular FormulaC49H26N4OS
Molecular Weight718.84 g/mol
Exact Mass718.18
IUPAC Name6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline
SMILESc1ccc2cc3cc4c(cc3cc2c1)nc1c2sc3c5ccccc5ccc3c2cc(-c2ccc(-c3cc5cncnc5c5c3oc3ccccc35)cc2)n41
InChIInChI=1S/C49H26N4OS/c1-2-9-31-20-33-23-42-40(22-32(33)19-30(31)8-1)52-49-48-39(36-18-17-27-7-3-4-10-35(27)47(36)55-48)24-41(53(42)49)29-15-13-28(14-16-29)38-21-34-25-50-26-51-45(34)44-37-11-5-6-12-43(37)54-46(38)44/h1-26H
InChIKeyIYGXQWVEGXINGA-UHFFFAOYSA-N
XLogP13.49
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.84
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline?
The IUPAC name of 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline (CID 156515410) is 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline.
What is the SMILES notation for 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline?
The canonical SMILES for 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline is c1ccc2cc3cc4c(cc3cc2c1)nc1c2sc3c5ccccc5ccc3c2cc(-c2ccc(-c3cc5cncnc5c5c3oc3ccccc35)cc2)n41.
What is the InChIKey of 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline?
The InChIKey is IYGXQWVEGXINGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N4OS/c1-2-9-31-20-33-23-42-40(22-32(33)19-30(31)8-1)52-49-48-39(36-18-17-27-7-3-4-10-35(27)47(36)55-48)24-41(53(42)49)29-15-13-28(14-16-29)38-21-34-25-50-26-51-45(34)44-37-11-5-6-12-43(37)54-46(38)44/h1-26H.
What are the key properties of 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline?
6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline has a molecular weight of 718.84 g/mol, XLogP of 13.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaen-16-yl)phenyl]-[1]benzofuro[2,3-h]quinazoline is sourced from PubChem (CID 156515410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).