9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene

C163H95N9S4 — CID 159078525

About 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene

9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 159078525) has the molecular formula C163H95N9S4 and a molecular weight of 2307.88 g/mol. Its IUPAC name is 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
• PubChem CID: 159078525
• Molecular Formula: C163H95N9S4
• Molecular Weight: 2307.88 g/mol
• Exact Mass: 2305.66
• IUPAC Name: 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
• SMILES: c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6ccc7c8ccccc8sc7c6c6ccccc6c54)nc4ccccc34)c2)cc1.c1ccc(-n2c3ccccc3c3c4ccc5c6ccccc6sc5c4c4ccccc4c32)cc1.c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-n4c5ccccc5c5c6ccc7c8ccccc8sc7c6c6ccccc6c54)n3)ccc2c1.c1ccc2cc(-n3c4ccccc4c4c5ccc6c7ccccc7sc6c5c5ccccc5c43)ccc2c1
• InChI: InChI=1S/C49H28N4S.C46H27N3S.C36H21NS.C32H19NS/c1-3-13-31-27-33(23-21-29(31)11-1)47-50-48(34-24-22-30-12-2-4-14-32(30)28-34)52-49(51-47)53-41-19-9-7-18-39(41)43-40-26-25-38-35-15-8-10-20-42(35)54-46(38)44(40)36-16-5-6-17-37(36)45(43)53;1-2-13-28(14-3-1)29-15-12-16-30(27-29)43-35-20-6-9-22-38(35)47-46(48-43)49-39-23-10-7-21-36(39)41-37-26-25-34-31-17-8-11-24-40(31)50-45(34)42(37)32-18-4-5-19-33(32)44(41)49;1-2-10-23-21-24(18-17-22(23)9-1)37-31-15-7-5-14-29(31)33-30-20-19-28-25-11-6-8-16-32(25)38-36(28)34(30)26-12-3-4-13-27(26)35(33)37;1-2-10-20(11-3-1)33-27-16-8-6-15-25(27)29-26-19-18-24-21-12-7-9-17-28(21)34-32(24)30(26)22-13-4-5-14-23(22)31(29)33/h1-28H;1-27H;1-21H;1-19H
• InChIKey: KAODMLNQDVOZPN-UHFFFAOYSA-N
• XLogP: 46.09
• TPSA: 84.17 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2307.88
LogP ≤ 5	46.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The IUPAC name of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene (CID 159078525) is 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene.

What is the SMILES notation for 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The canonical SMILES for 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene is c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6ccc7c8ccccc8sc7c6c6ccccc6c54)nc4ccccc34)c2)cc1.c1ccc(-n2c3ccccc3c3c4ccc5c6ccccc6sc5c4c4ccccc4c32)cc1.c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-n4c5ccccc5c5c6ccc7c8ccccc8sc7c6c6ccccc6c54)n3)ccc2c1.c1ccc2cc(-n3c4ccccc4c4c5ccc6c7ccccc7sc6c5c5ccccc5c43)ccc2c1.

What is the InChIKey of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The InChIKey is KAODMLNQDVOZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4S.C46H27N3S.C36H21NS.C32H19NS/c1-3-13-31-27-33(23-21-29(31)11-1)47-50-48(34-24-22-30-12-2-4-14-32(30)28-34)52-49(51-47)53-41-19-9-7-18-39(41)43-40-26-25-38-35-15-8-10-20-42(35)54-46(38)44(40)36-16-5-6-17-37(36)45(43)53;1-2-13-28(14-3-1)29-15-12-16-30(27-29)43-35-20-6-9-22-38(35)47-46(48-43)49-39-23-10-7-21-36(39)41-37-26-25-34-31-17-8-11-24-40(31)50-45(34)42(37)32-18-4-5-19-33(32)44(41)49;1-2-10-23-21-24(18-17-22(23)9-1)37-31-15-7-5-14-29(31)33-30-20-19-28-25-11-6-8-16-32(25)38-36(28)34(30)26-12-3-4-13-27(26)35(33)37;1-2-10-20(11-3-1)33-27-16-8-6-15-25(27)29-26-19-18-24-21-12-7-9-17-28(21)34-32(24)30(26)22-13-4-5-14-23(22)31(29)33/h1-28H;1-27H;1-21H;1-19H.

What are the key properties of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 2307.88 g/mol, XLogP of 46.09, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-[4-(3-phenylphenyl)quinazolin-2-yl]-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene;9-phenyl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 159078525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).