5-naphthalen-2-yl-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;bis(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)

C121H68N12O3S3 — CID 163527292

About 5-naphthalen-2-yl-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;bis(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-naphthalen-2-yl-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;bis(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 163527292) has the molecular formula C121H68N12O3S3 and a molecular weight of 1834.16 g/mol. Its IUPAC name is 5-naphthalen-2-yl-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;bis(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-naphthalen-2-yl-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;bis(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: 163527292
• Molecular Formula: C121H68N12O3S3
• Molecular Weight: 1834.16 g/mol
• Exact Mass: 1832.47
• IUPAC Name: 5-naphthalen-2-yl-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;bis(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-c1ccc2ccccc2c1.O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2n1-c1ccccc1.O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2n1-c1ccccc1
• InChI: InChI=1S/C43H24N4OS.2C39H22N4OS/c48-42-31-16-6-3-13-28(31)34-24-44-43(45-41(34)46(42)27-22-21-25-11-1-2-12-26(25)23-27)47-35-19-9-7-17-32(35)37-29-14-4-5-15-30(29)38-33-18-8-10-20-36(33)49-40(38)39(37)47;2*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/h1-24H;2*1-22H
• InChIKey: DPVYCNULGAUKMA-UHFFFAOYSA-N
• XLogP: 29.81
• TPSA: 158.13 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.16
LogP ≤ 5	29.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-2-yl-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;bis(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-naphthalen-2-yl-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;bis(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 163527292) is 5-naphthalen-2-yl-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;bis(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-naphthalen-2-yl-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;bis(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-naphthalen-2-yl-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;bis(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-c1ccc2ccccc2c1.O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2n1-c1ccccc1.O=c1c2ccccc2c2cnc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc2n1-c1ccccc1.

What is the InChIKey of 5-naphthalen-2-yl-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;bis(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 DPVYCNULGAUKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N4OS.2C39H22N4OS/c48-42-31-16-6-3-13-28(31)34-24-44-43(45-41(34)46(42)27-22-21-25-11-1-2-12-26(25)23-27)47-35-19-9-7-17-32(35)37-29-14-4-5-15-30(29)38-33-18-8-10-20-36(33)49-40(38)39(37)47;2*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/h1-24H;2*1-22H.

What are the key properties of 5-naphthalen-2-yl-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;bis(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-naphthalen-2-yl-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;bis(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 1834.16 g/mol, XLogP of 29.81, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-naphthalen-2-yl-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;bis(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 163527292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).