8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C98H51N9S2 — CID 130266003

About 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130266003) has the molecular formula C98H51N9S2 and a molecular weight of 1418.68 g/mol. Its IUPAC name is 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 130266003
• Molecular Formula: C98H51N9S2
• Molecular Weight: 1418.68 g/mol
• Exact Mass: 1417.37
• IUPAC Name: 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc2cc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)c4sc5ccc(-c6ccc7c8c9c%10c%11ccccc%11ccc%10n(-c%10nc(-n%11c%12ccccc%12c%12ccccc%12%11)nc%11c%10sc%10ccccc%10%11)c9cc9c%10ccccc%10n(c7c6)c98)cc5c4n3)ccc2c1
• InChI: InChI=1S/C98H51N9S2/c1-2-22-55-47-58(38-37-52(55)19-1)95-99-90-70-48-56(42-46-82(70)109-94(90)96(101-95)105-76-44-40-53-20-3-5-23-59(53)83(76)87-79(105)50-68-63-27-9-13-31-71(63)103-75-35-17-11-29-65(75)85(87)91(68)103)57-39-43-66-78(49-57)104-72-32-14-10-28-64(72)69-51-80-88(86(66)92(69)104)84-60-24-6-4-21-54(60)41-45-77(84)106(80)97-93-89(67-30-12-18-36-81(67)108-93)100-98(102-97)107-73-33-15-7-25-61(73)62-26-8-16-34-74(62)107/h1-51H
• InChIKey: ZWGWRIOBYIHDLJ-UHFFFAOYSA-N
• XLogP: 26.39
• TPSA: 75.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.68
LogP ≤ 5	26.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 130266003) is 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)c4sc5ccc(-c6ccc7c8c9c%10c%11ccccc%11ccc%10n(-c%10nc(-n%11c%12ccccc%12c%12ccccc%12%11)nc%11c%10sc%10ccccc%10%11)c9cc9c%10ccccc%10n(c7c6)c98)cc5c4n3)ccc2c1.

What is the InChIKey of 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is ZWGWRIOBYIHDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H51N9S2/c1-2-22-55-47-58(38-37-52(55)19-1)95-99-90-70-48-56(42-46-82(70)109-94(90)96(101-95)105-76-44-40-53-20-3-5-23-59(53)83(76)87-79(105)50-68-63-27-9-13-31-71(63)103-75-35-17-11-29-65(75)85(87)91(68)103)57-39-43-66-78(49-57)104-72-32-14-10-28-64(72)69-51-80-88(86(66)92(69)104)84-60-24-6-4-21-54(60)41-45-77(84)106(80)97-93-89(67-30-12-18-36-81(67)108-93)100-98(102-97)107-73-33-15-7-25-61(73)62-26-8-16-34-74(62)107/h1-51H.

What are the key properties of 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1418.68 g/mol, XLogP of 26.39, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-26-yl]-4-(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)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130266003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).