9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene

C142H84N4OS3 — CID 159762734

About 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene

9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene (PubChem CID 159762734) has the molecular formula C142H84N4OS3 and a molecular weight of 1958.46 g/mol. Its IUPAC name is 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
• PubChem CID: 159762734
• Molecular Formula: C142H84N4OS3
• Molecular Weight: 1958.46 g/mol
• Exact Mass: 1956.58
• IUPAC Name: 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4c5ccc6ccccc6c5c5c6ccccc6oc5c43)c2)cc1.c1ccc(-n2c3ccccc3c3c4sc5ccccc5c4c4c5ccccc5ccc4c32)cc1.c1ccc2cc(-n3c4ccccc4c4c5c6ccccc6ccc5c5sc6ccccc6c5c43)ccc2c1.c1ccc2cc(-n3c4ccccc4c4ccc5c(ccc6ccc7c8ccccc8sc7c65)c43)ccc2c1
• InChI: InChI=1S/C38H23NO.2C36H21NS.C32H19NS/c1-2-11-24(12-3-1)26-14-10-15-27(23-26)39-32-19-8-6-17-29(32)35-31-22-21-25-13-4-5-16-28(25)34(31)36-30-18-7-9-20-33(30)40-38(36)37(35)39;1-2-8-24-21-25(16-13-22(24)7-1)37-32-11-5-3-9-26(32)29-20-19-28-30(35(29)37)17-14-23-15-18-31-27-10-4-6-12-33(27)38-36(31)34(23)28;1-2-11-24-21-25(19-17-22(24)9-1)37-30-15-7-5-13-27(30)33-32-26-12-4-3-10-23(26)18-20-29(32)36-34(35(33)37)28-14-6-8-16-31(28)38-36;1-2-11-21(12-3-1)33-26-16-8-6-14-23(26)30-31(33)25-19-18-20-10-4-5-13-22(20)28(25)29-24-15-7-9-17-27(24)34-32(29)30/h1-23H;2*1-21H;1-19H
• InChIKey: NFCDUEXZRYHANX-UHFFFAOYSA-N
• XLogP: 41.34
• TPSA: 32.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1958.46
LogP ≤ 5	41.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

The IUPAC name of 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene (CID 159762734) is 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene.

What is the SMILES notation for 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

The canonical SMILES for 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene is c1ccc(-c2cccc(-n3c4ccccc4c4c5ccc6ccccc6c5c5c6ccccc6oc5c43)c2)cc1.c1ccc(-n2c3ccccc3c3c4sc5ccccc5c4c4c5ccccc5ccc4c32)cc1.c1ccc2cc(-n3c4ccccc4c4c5c6ccccc6ccc5c5sc6ccccc6c5c43)ccc2c1.c1ccc2cc(-n3c4ccccc4c4ccc5c(ccc6ccc7c8ccccc8sc7c65)c43)ccc2c1.

What is the InChIKey of 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

The InChIKey is NFCDUEXZRYHANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NO.2C36H21NS.C32H19NS/c1-2-11-24(12-3-1)26-14-10-15-27(23-26)39-32-19-8-6-17-29(32)35-31-22-21-25-13-4-5-16-28(25)34(31)36-30-18-7-9-20-33(30)40-38(36)37(35)39;1-2-8-24-21-25(16-13-22(24)7-1)37-32-11-5-3-9-26(32)29-20-19-28-30(35(29)37)17-14-23-15-18-31-27-10-4-6-12-33(27)38-36(31)34(23)28;1-2-11-24-21-25(19-17-22(24)9-1)37-30-15-7-5-13-27(30)33-32-26-12-4-3-10-23(26)18-20-29(32)36-34(35(33)37)28-14-6-8-16-31(28)38-36;1-2-11-21(12-3-1)33-26-16-8-6-14-23(26)30-31(33)25-19-18-20-10-4-5-13-22(20)28(25)29-24-15-7-9-17-27(24)34-32(29)30/h1-23H;2*1-21H;1-19H.

What are the key properties of 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene?

9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene has a molecular weight of 1958.46 g/mol, XLogP of 41.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphthalen-2-yl-18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene;19-naphthalen-2-yl-4-thia-19-azaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene;9-(3-phenylphenyl)-12-oxa-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;18-phenyl-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene is sourced from PubChem (CID 159762734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).