28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine

C156H85N13O2S — CID 158581734

About 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine

28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158581734) has the molecular formula C156H85N13O2S and a molecular weight of 2205.55 g/mol. Its IUPAC name is 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 158581734
• Molecular Formula: C156H85N13O2S
• Molecular Weight: 2205.55 g/mol
• Exact Mass: 2203.67
• IUPAC Name: 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc2c(c1)ccc1c2c2c3c(cc4c5ccccc5n1c42)c1ccccc1n3-c1nc(-n2c3ccccc3c3ccccc32)nc2c1oc1ccccc12.c1ccc2c(c1)ccc1c2c2c3c(cc4c5ccccc5n1c42)c1ccccc1n3-c1nc(-n2c3ccccc3c3ccccc32)nc2c1sc1ccccc12.c1ccc2c(c1)ccc1c2c2ccccc2n1-c1cc(-n2c3ccccc3c3cc4c5ccccc5n5c6ccc7ccccc7c6c(c32)c45)cc2c1oc1ccccc12
• InChI: InChI=1S/C56H31N3O.C50H27N5O.C50H27N5S/c1-3-15-35-32(13-1)25-27-47-51(35)40-20-7-11-23-46(40)58(47)49-30-34(29-43-39-19-8-12-24-50(39)60-56(43)49)57-44-21-9-5-17-37(44)41-31-42-38-18-6-10-22-45(38)59-48-28-26-33-14-2-4-16-36(33)52(48)53(54(41)57)55(42)59;2*1-2-14-29-28(13-1)25-26-41-43(29)44-46-35(32-17-5-8-20-37(32)53(41)46)27-36-33-18-6-11-23-40(33)55(47(36)44)49-48-45(34-19-7-12-24-42(34)56-48)51-50(52-49)54-38-21-9-3-15-30(38)31-16-4-10-22-39(31)54/h1-31H;2*1-27H
• InChIKey: HTIGVYUMUIFDFQ-UHFFFAOYSA-N
• XLogP: 41.45
• TPSA: 120.65 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.55
LogP ≤ 5	41.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 158581734) is 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)ccc1c2c2c3c(cc4c5ccccc5n1c42)c1ccccc1n3-c1nc(-n2c3ccccc3c3ccccc32)nc2c1oc1ccccc12.c1ccc2c(c1)ccc1c2c2c3c(cc4c5ccccc5n1c42)c1ccccc1n3-c1nc(-n2c3ccccc3c3ccccc32)nc2c1sc1ccccc12.c1ccc2c(c1)ccc1c2c2ccccc2n1-c1cc(-n2c3ccccc3c3cc4c5ccccc5n5c6ccc7ccccc7c6c(c32)c45)cc2c1oc1ccccc12.

What is the InChIKey of 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is HTIGVYUMUIFDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31N3O.C50H27N5O.C50H27N5S/c1-3-15-35-32(13-1)25-27-47-51(35)40-20-7-11-23-46(40)58(47)49-30-34(29-43-39-19-8-12-24-50(39)60-56(43)49)57-44-21-9-5-17-37(44)41-31-42-38-18-6-10-22-45(38)59-48-28-26-33-14-2-4-16-36(33)52(48)53(54(41)57)55(42)59;2*1-2-14-29-28(13-1)25-26-41-43(29)44-46-35(32-17-5-8-20-37(32)53(41)46)27-36-33-18-6-11-23-40(33)55(47(36)44)49-48-45(34-19-7-12-24-42(34)56-48)51-50(52-49)54-38-21-9-3-15-30(38)31-16-4-10-22-39(31)54/h1-31H;2*1-27H.

What are the key properties of 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine?

28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2205.55 g/mol, XLogP of 41.45, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158581734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).