5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one

C118H67N11O3S3 — CID 163561081

About 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one

5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 163561081) has the molecular formula C118H67N11O3S3 and a molecular weight of 1783.11 g/mol. Its IUPAC name is 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

• Compound Name: 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one
• PubChem CID: 163561081
• Molecular Formula: C118H67N11O3S3
• Molecular Weight: 1783.11 g/mol
• Exact Mass: 1781.46
• IUPAC Name: 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one
• SMILES: O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2n1-c1ccccc1.O=c1c2ccccc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ccc2n1-c1ccccc1.O=c1c2cccnc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ccc2n1-c1ccccc1
• InChI: InChI=1S/C40H23N3OS.2C39H22N4OS/c44-40-28-17-7-6-16-27(28)37-32(42(40)24-12-2-1-3-13-24)22-23-34(41-37)43-31-20-10-8-18-29(31)35-25-14-4-5-15-26(25)36-30-19-9-11-21-33(30)45-39(36)38(35)43;44-38-27-17-7-4-14-24(27)30-22-40-39(41-37(30)42(38)23-12-2-1-3-13-23)43-31-20-10-8-18-28(31)33-25-15-5-6-16-26(25)34-29-19-9-11-21-32(29)45-36(34)35(33)43;44-39-28-17-10-22-40-35(28)36-30(42(39)23-11-2-1-3-12-23)20-21-32(41-36)43-29-18-8-6-15-26(29)33-24-13-4-5-14-25(24)34-27-16-7-9-19-31(27)45-38(34)37(33)43/h1-23H;2*1-22H
• InChIKey: FRGQXQXFGGMDRJ-UHFFFAOYSA-N
• XLogP: 29.26
• TPSA: 145.24 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1783.11
LogP ≤ 5	29.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one?

The IUPAC name of 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one (CID 163561081) is 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one.

What is the SMILES notation for 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one?

The canonical SMILES for 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one is O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2n1-c1ccccc1.O=c1c2ccccc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ccc2n1-c1ccccc1.O=c1c2cccnc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ccc2n1-c1ccccc1.

What is the InChIKey of 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one?

The InChIKey is FRGQXQXFGGMDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS.2C39H22N4OS/c44-40-28-17-7-6-16-27(28)37-32(42(40)24-12-2-1-3-13-24)22-23-34(41-37)43-31-20-10-8-18-29(31)35-25-14-4-5-15-26(25)36-30-19-9-11-21-33(30)45-39(36)38(35)43;44-38-27-17-7-4-14-24(27)30-22-40-39(41-37(30)42(38)23-12-2-1-3-13-23)43-31-20-10-8-18-28(31)33-25-15-5-6-16-26(25)34-29-19-9-11-21-32(29)45-36(34)35(33)43;44-39-28-17-10-22-40-35(28)36-30(42(39)23-11-2-1-3-12-23)20-21-32(41-36)43-29-18-8-6-15-26(29)33-24-13-4-5-14-25(24)34-27-16-7-9-19-31(27)45-38(34)37(33)43/h1-23H;2*1-22H.

What are the key properties of 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one?

5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 1783.11 g/mol, XLogP of 29.26, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)benzo[c][1,5]naphthyridin-6-one;5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrido[3,2-c][1,5]naphthyridin-6-one;5-phenyl-3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 163561081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).