9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene

C63H41N3OS — CID 130398100

About 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene

9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene (PubChem CID 130398100) has the molecular formula C63H41N3OS and a molecular weight of 888.11 g/mol. Its IUPAC name is 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene.

Molecular Properties

• Compound Name: 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene
• PubChem CID: 130398100
• Molecular Formula: C63H41N3OS
• Molecular Weight: 888.11 g/mol
• Exact Mass: 887.30
• IUPAC Name: 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene
• SMILES: Cc1ccc(-n2c3ccc(-c4cccnc4)cc3c3cc4c(cc32)sc2c4c3ccccc3c3c2c2cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)ccc2n3-c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C63H41N3OS/c1-36-18-23-42(24-19-36)65-53-26-22-39(41-12-10-28-64-35-41)30-47(53)48-33-50-57(34-55(48)65)68-62-59(50)44-14-5-6-15-45(44)61-60(62)49-31-38(21-27-54(49)66(61)58-32-40-11-4-9-17-56(40)67-58)37-20-25-52-46(29-37)43-13-7-8-16-51(43)63(52,2)3/h4-35H,1-3H3
• InChIKey: MJHZSXVHNPLBKO-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 35.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.11
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?

The IUPAC name of 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene (CID 130398100) is 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene.

What is the SMILES notation for 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?

The canonical SMILES for 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene is Cc1ccc(-n2c3ccc(-c4cccnc4)cc3c3cc4c(cc32)sc2c4c3ccccc3c3c2c2cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)ccc2n3-c2cc3ccccc3o2)cc1.

What is the InChIKey of 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?

The InChIKey is MJHZSXVHNPLBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3OS/c1-36-18-23-42(24-19-36)65-53-26-22-39(41-12-10-28-64-35-41)30-47(53)48-33-50-57(34-55(48)65)68-62-59(50)44-14-5-6-15-45(44)61-60(62)49-31-38(21-27-54(49)66(61)58-32-40-11-4-9-17-56(40)67-58)37-20-25-52-46(29-37)43-13-7-8-16-51(43)63(52,2)3/h4-35H,1-3H3.

What are the key properties of 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene?

9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene has a molecular weight of 888.11 g/mol, XLogP of 17.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-3-yl)-27-(4-methylphenyl)-23-pyridin-3-yl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3(8),4,6,11,13,15,18(30),19,21(26),22,24,28-tetradecaene is sourced from PubChem (CID 130398100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).