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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one

C120H67N9O3S3 — CID 163997164

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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 163997164) has the molecular formula C120H67N9O3S3 and a molecular weight of 1779.12 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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
• PubChem CID: 163997164
• Molecular Formula: C120H67N9O3S3
• Molecular Weight: 1779.12 g/mol
• Exact Mass: 1777.45
• 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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
• SMILES: O=c1c2ccc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2c2ccccc2n1-c1ccccc1.O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)c3c4ccccc4n1c23.O=c1c2ccccc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ccc2n1-c1ccccc1
• InChI: InChI=1S/C40H21N3OS.2C40H23N3OS/c44-40-25-14-4-1-11-22(25)29-21-41-39(35-27-16-6-9-19-31(27)43(40)36(29)35)42-30-18-8-5-15-26(30)33-23-12-2-3-13-24(23)34-28-17-7-10-20-32(28)45-38(34)37(33)42;44-40-30-22-23-34(41-37(30)28-17-7-10-20-32(28)42(40)24-12-2-1-3-13-24)43-31-19-9-6-16-27(31)35-25-14-4-5-15-26(25)36-29-18-8-11-21-33(29)45-39(36)38(35)43;44-40-28-17-7-6-16-27(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/h1-21H;2*1-23H
• InChIKey: UFSKHXFZXWBTHF-UHFFFAOYSA-N
• XLogP: 30.52
• TPSA: 118.94 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1779.12
LogP ≤ 5	30.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (CID 163997164) 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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is O=c1c2ccc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2c2ccccc2n1-c1ccccc1.O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)c3c4ccccc4n1c23.O=c1c2ccccc2c2nc(-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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?

The InChIKey is UFSKHXFZXWBTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3OS.2C40H23N3OS/c44-40-25-14-4-1-11-22(25)29-21-41-39(35-27-16-6-9-19-31(27)43(40)36(29)35)42-30-18-8-5-15-26(30)33-23-12-2-3-13-24(23)34-28-17-7-10-20-32(28)45-38(34)37(33)42;44-40-30-22-23-34(41-37(30)28-17-7-10-20-32(28)42(40)24-12-2-1-3-13-24)43-31-19-9-6-16-27(31)35-25-14-4-5-15-26(25)36-29-18-8-11-21-33(29)45-39(36)38(35)43;44-40-28-17-7-6-16-27(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/h1-21H;2*1-23H.

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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 1779.12 g/mol, XLogP of 30.52, 5 rotatable bonds, 0 hydrogen bond donors, and 15 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;6-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[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 163997164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).