8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine

C97H61N7O2S — CID 134394249

About 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine

8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134394249) has the molecular formula C97H61N7O2S and a molecular weight of 1388.67 g/mol. Its IUPAC name is 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 134394249
• Molecular Formula: C97H61N7O2S
• Molecular Weight: 1388.67 g/mol
• Exact Mass: 1387.46
• IUPAC Name: 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc6sc7c(-c8ccccn8)nc(-c8ccccc8)nc7c6c4)c3cc21)C(C)(C)c1cc(-c2ccc(-c3nc(-c4ccccc4)nc4c3oc3ccc(-n6c7ccccc7c7cc(-c8ccc9oc%10ccccc%10c9c8)ccc76)cc34)cc2)ccc1-5
• InChI: InChI=1S/C97H61N7O2S/c1-96(2)75-26-14-11-23-63(75)67-50-70-71-51-68-64-39-34-60(47-76(64)97(3,4)78(68)53-83(71)104(82(70)52-77(67)96)62-38-43-87-74(49-62)90-93(107-87)91(79-27-17-18-44-98-79)102-95(101-90)57-21-9-6-10-22-57)54-30-32-55(33-31-54)88-92-89(100-94(99-88)56-19-7-5-8-20-56)73-48-61(37-42-86(73)106-92)103-80-28-15-12-24-65(80)69-45-58(35-40-81(69)103)59-36-41-85-72(46-59)66-25-13-16-29-84(66)105-85/h5-53H,1-4H3
• InChIKey: ULZFXGJTPKDKBN-UHFFFAOYSA-N
• XLogP: 25.64
• TPSA: 100.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1388.67
LogP ≤ 5	25.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 134394249) is 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc6sc7c(-c8ccccn8)nc(-c8ccccc8)nc7c6c4)c3cc21)C(C)(C)c1cc(-c2ccc(-c3nc(-c4ccccc4)nc4c3oc3ccc(-n6c7ccccc7c7cc(-c8ccc9oc%10ccccc%10c9c8)ccc76)cc34)cc2)ccc1-5.

What is the InChIKey of 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is ULZFXGJTPKDKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H61N7O2S/c1-96(2)75-26-14-11-23-63(75)67-50-70-71-51-68-64-39-34-60(47-76(64)97(3,4)78(68)53-83(71)104(82(70)52-77(67)96)62-38-43-87-74(49-62)90-93(107-87)91(79-27-17-18-44-98-79)102-95(101-90)57-21-9-6-10-22-57)54-30-32-55(33-31-54)88-92-89(100-94(99-88)56-19-7-5-8-20-56)73-48-61(37-42-86(73)106-92)103-80-28-15-12-24-65(80)69-45-58(35-40-81(69)103)59-36-41-85-72(46-59)66-25-13-16-29-84(66)105-85/h5-53H,1-4H3.

What are the key properties of 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?

8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1388.67 g/mol, XLogP of 25.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-dibenzofuran-2-ylcarbazol-9-yl)-2-phenyl-4-[4-[11,11,19,19-tetramethyl-15-(2-phenyl-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18(26),20,22,24-dodecaen-8-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134394249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).