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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one)

C120H69N9O3S3 — CID 163538847

About 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one) (PubChem CID 163538847) has the molecular formula C120H69N9O3S3 and a molecular weight of 1781.13 g/mol. Its IUPAC name is 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one).

Molecular Properties

• Compound Name: 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one)
• PubChem CID: 163538847
• Molecular Formula: C120H69N9O3S3
• Molecular Weight: 1781.13 g/mol
• Exact Mass: 1779.47
• IUPAC Name: 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one)
• SMILES: O=c1c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2c2ccccc2n1-c1ccccc1.O=c1c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2c2ccccc2n1-c1ccccc1.O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)cc2n1-c1ccccc1
• InChI: InChI=1S/3C40H23N3OS/c44-40-28-17-7-4-14-25(28)31-23-41-35(22-33(31)42(40)24-12-2-1-3-13-24)43-32-20-10-8-18-29(32)36-26-15-5-6-16-27(26)37-30-19-9-11-21-34(30)45-39(37)38(36)43;2*44-40-30-22-35(41-23-31(30)25-14-6-9-19-32(25)42(40)24-12-2-1-3-13-24)43-33-20-10-7-17-28(33)36-26-15-4-5-16-27(26)37-29-18-8-11-21-34(29)45-39(37)38(36)43/h3*1-23H
• InChIKey: DZHVXYVCWQMWHD-UHFFFAOYSA-N
• XLogP: 30.47
• TPSA: 119.46 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1781.13
LogP ≤ 5	30.47
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-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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one)?

The IUPAC name of 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one) (CID 163538847) is 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one).

What is the SMILES notation for 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one)?

The canonical SMILES for 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one) is O=c1c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2c2ccccc2n1-c1ccccc1.O=c1c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2c2ccccc2n1-c1ccccc1.O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)cc2n1-c1ccccc1.

What is the InChIKey of 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one)?

The InChIKey is DZHVXYVCWQMWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C40H23N3OS/c44-40-28-17-7-4-14-25(28)31-23-41-35(22-33(31)42(40)24-12-2-1-3-13-24)43-32-20-10-8-18-29(32)36-26-15-5-6-16-27(26)37-30-19-9-11-21-34(30)45-39(37)38(36)43;2*44-40-30-22-35(41-23-31(30)25-14-6-9-19-32(25)42(40)24-12-2-1-3-13-24)43-33-20-10-7-17-28(33)36-26-15-4-5-16-27(26)37-29-18-8-11-21-34(29)45-39(37)38(36)43/h3*1-23H.

What are the key properties of 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one) has a molecular weight of 1781.13 g/mol, XLogP of 30.47, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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)benzo[c][1,6]naphthyridin-6-one;bis(6-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)benzo[c][2,6]naphthyridin-5-one) is sourced from PubChem (CID 163538847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).