2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C₉₈H₅₂N₈S₂ — CID 138752451

About 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 138752451) has the molecular formula C₉₈H₅₂N₈S₂ and a molecular weight of 1405.68 g/mol. Its IUPAC name is 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 138752451
• Molecular Formula: C₉₈H₅₂N₈S₂
• Molecular Weight: 1405.68 g/mol
• Exact Mass: 1404.38
• IUPAC Name: 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1cc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)nc4c3sc3ccccc34)cc2)cc(-c2ccc3c(c2)c2c4c5c6ccccc6ccc5n(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c4cc4c5ccccc5n3c42)c1
• InChI: InChI=1S/C98H52N8S2/c1-2-21-58-49-62(41-38-53(58)18-1)90-96-92(69-30-11-16-35-82(69)108-96)102-98(100-90)106-78-47-43-56-20-4-6-25-64(56)84(78)88-80(106)52-71-66-27-8-13-32-74(66)104-76-45-44-61(50-72(76)86(88)94(71)104)60-23-17-22-59(48-60)54-36-39-57(40-37-54)89-95-91(68-29-10-15-34-81(68)107-95)101-97(99-89)105-77-46-42-55-19-3-5-24-63(55)83(77)87-79(105)51-70-65-26-7-12-31-73(65)103-75-33-14-9-28-67(75)85(87)93(70)103/h1-52H
• InChIKey: VUNKDAGSGOTIDH-UHFFFAOYSA-N
• XLogP: 26.62
• TPSA: 70.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1405.68
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 138752451) is 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1cc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)nc4c3sc3ccccc34)cc2)cc(-c2ccc3c(c2)c2c4c5c6ccccc6ccc5n(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)c4cc4c5ccccc5n3c42)c1.

What is the InChIKey of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is VUNKDAGSGOTIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H52N8S2/c1-2-21-58-49-62(41-38-53(58)18-1)90-96-92(69-30-11-16-35-82(69)108-96)102-98(100-90)106-78-47-43-56-20-4-6-25-64(56)84(78)88-80(106)52-71-66-27-8-13-32-74(66)104-76-45-44-61(50-72(76)86(88)94(71)104)60-23-17-22-59(48-60)54-36-39-57(40-37-54)89-95-91(68-29-10-15-34-81(68)107-95)101-97(99-89)105-77-46-42-55-19-3-5-24-63(55)83(77)87-79(105)51-70-65-26-7-12-31-73(65)103-75-33-14-9-28-67(75)85(87)93(70)103/h1-52H.

What are the key properties of 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1405.68 g/mol, XLogP of 26.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-[4-[3-[13-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-27-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 138752451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138752451 — identifiers, structure, computed properties (public domain)

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