14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene

C56H33N3S — CID 134224671

IUPAC14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene
SMILESc1ccc(-c2ccc3cc(-c4nc5ccccc5nc4-c4ccc(-n5c6cc7ccccc7cc6c6cc7sc8c9ccccc9ccc8c7cc65)cc4)ccc3c2)cc1
InChIInChI=1S/C56H33N3S/c1-2-10-34(11-3-1)39-18-19-41-29-42(21-20-40(41)28-39)55-54(57-49-16-8-9-17-50(49)58-55)36-22-25-43(26-23-36)59-51-31-38-14-5-4-13-37(38)30-46(51)47-33-53-48(32-52(47)59)45-27-24-35-12-6-7-15-44(35)56(45)60-53/h1-33H
InChIKeyCOQTWHIIFOUZAY-UHFFFAOYSA-N
MW779.97 g/mol
LogP15.56
Rot. Bonds4

About 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene

14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene (PubChem CID 134224671) has the molecular formula C56H33N3S and a molecular weight of 779.97 g/mol. Its IUPAC name is 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene
PubChem CID134224671
Molecular FormulaC56H33N3S
Molecular Weight779.97 g/mol
Exact Mass779.24
IUPAC Name14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene
SMILESc1ccc(-c2ccc3cc(-c4nc5ccccc5nc4-c4ccc(-n5c6cc7ccccc7cc6c6cc7sc8c9ccccc9ccc8c7cc65)cc4)ccc3c2)cc1
InChIInChI=1S/C56H33N3S/c1-2-10-34(11-3-1)39-18-19-41-29-42(21-20-40(41)28-39)55-54(57-49-16-8-9-17-50(49)58-55)36-22-25-43(26-23-36)59-51-31-38-14-5-4-13-37(38)30-46(51)47-33-53-48(32-52(47)59)45-27-24-35-12-6-7-15-44(35)56(45)60-53/h1-33H
InChIKeyCOQTWHIIFOUZAY-UHFFFAOYSA-N
XLogP15.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.97
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene?
The IUPAC name of 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene (CID 134224671) is 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene is c1ccc(-c2ccc3cc(-c4nc5ccccc5nc4-c4ccc(-n5c6cc7ccccc7cc6c6cc7sc8c9ccccc9ccc8c7cc65)cc4)ccc3c2)cc1.
What is the InChIKey of 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene?
The InChIKey is COQTWHIIFOUZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3S/c1-2-10-34(11-3-1)39-18-19-41-29-42(21-20-40(41)28-39)55-54(57-49-16-8-9-17-50(49)58-55)36-22-25-43(26-23-36)59-51-31-38-14-5-4-13-37(38)30-46(51)47-33-53-48(32-52(47)59)45-27-24-35-12-6-7-15-44(35)56(45)60-53/h1-33H.
What are the key properties of 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene?
14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene has a molecular weight of 779.97 g/mol, XLogP of 15.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[3-(6-phenylnaphthalen-2-yl)quinoxalin-2-yl]phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 134224671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).