13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine

C100H55ClN6O2S2 — CID 163943439

About 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine

13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 163943439) has the molecular formula C100H55ClN6O2S2 and a molecular weight of 1472.17 g/mol. Its IUPAC name is 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 163943439
• Molecular Formula: C100H55ClN6O2S2
• Molecular Weight: 1472.17 g/mol
• Exact Mass: 1470.35
• IUPAC Name: 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: Clc1nc(-c2cccc3c2oc2ccccc23)c2c(n1)sc1ccccc12.c1ccc2c(c1)ccc1c2[nH]c2ccc3c4ccccc4c4ccccc4c3c21.c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc(-c4cccc5c4oc4ccccc45)c4c(n3)sc3ccccc34)c21
• InChI: InChI=1S/C50H27N3OS.C28H17N.C22H11ClN2OS/c1-2-13-29-28(12-1)24-25-38-44-40(27-26-35-32-16-4-3-14-30(32)31-15-5-6-18-34(31)43(35)44)53(47(29)38)50-51-46(45-37-19-8-10-23-42(37)55-49(45)52-50)39-21-11-20-36-33-17-7-9-22-41(33)54-48(36)39;1-2-8-18-17(7-1)13-14-24-27-25(29-28(18)24)16-15-23-21-11-4-3-9-19(21)20-10-5-6-12-22(20)26(23)27;23-22-24-19(18-14-7-2-4-11-17(14)27-21(18)25-22)15-9-5-8-13-12-6-1-3-10-16(12)26-20(13)15/h1-27H;1-16,29H;1-11H
• InChIKey: RTAQKRBEBOGETM-UHFFFAOYSA-N
• XLogP: 29.12
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1472.17
LogP ≤ 5	29.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine (CID 163943439) is 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine is Clc1nc(-c2cccc3c2oc2ccccc23)c2c(n1)sc1ccccc12.c1ccc2c(c1)ccc1c2[nH]c2ccc3c4ccccc4c4ccccc4c3c21.c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc(-c4cccc5c4oc4ccccc45)c4c(n3)sc3ccccc34)c21.

What is the InChIKey of 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is RTAQKRBEBOGETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3OS.C28H17N.C22H11ClN2OS/c1-2-13-29-28(12-1)24-25-38-44-40(27-26-35-32-16-4-3-14-30(32)31-15-5-6-18-34(31)43(35)44)53(47(29)38)50-51-46(45-37-19-8-10-23-42(37)55-49(45)52-50)39-21-11-20-36-33-17-7-9-22-41(33)54-48(36)39;1-2-8-18-17(7-1)13-14-24-27-25(29-28(18)24)16-15-23-21-11-4-3-9-19(21)20-10-5-6-12-22(20)26(23)27;23-22-24-19(18-14-7-2-4-11-17(14)27-21(18)25-22)15-9-5-8-13-12-6-1-3-10-16(12)26-20(13)15/h1-27H;1-16,29H;1-11H.

What are the key properties of 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine?

13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 1472.17 g/mol, XLogP of 29.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine;2-chloro-4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 163943439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).