1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene

C152H138O — CID 159556631

About 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene

1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene (PubChem CID 159556631) has the molecular formula C152H138O and a molecular weight of 1980.77 g/mol. Its IUPAC name is 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene.

Molecular Properties

• Compound Name: 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene
• PubChem CID: 159556631
• Molecular Formula: C152H138O
• Molecular Weight: 1980.77 g/mol
• Exact Mass: 1979.07
• IUPAC Name: 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene
• SMILES: C1=Cc2ccc3c4c(ccc1c24)-c1c-3c(-c2ccccc2)c2cc(-c3ccccc3)ccc2c1-c1ccccc1.CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccc3)c3cc(-c4ccccc4)ccc3c2-c2ccccc2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2oc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H68.C40H24.C36H46O/c1-73(2,3)51-38-49(39-52(43-51)74(4,5)6)65-55-30-22-23-31-56(55)66(50-40-53(75(7,8)9)44-54(41-50)76(10,11)12)72-61-37-35-59-67-58(34-36-60(68(61)67)71(65)72)69-63(46-26-18-14-19-27-46)57-33-32-48(45-24-16-13-17-25-45)42-62(57)64(70(59)69)47-28-20-15-21-29-47;1-4-10-25(11-5-1)30-20-21-31-34(24-30)37(27-14-8-3-9-15-27)40-33-23-19-29-17-16-28-18-22-32(38(33)35(28)29)39(40)36(31)26-12-6-2-7-13-26;1-33(2,3)25-17-23(18-26(21-25)34(4,5)6)31-29-15-13-14-16-30(29)32(37-31)24-19-27(35(7,8)9)22-28(20-24)36(10,11)12/h13-44H,1-12H3;1-24H;13-22H,1-12H3
• InChIKey: MGBNNQBQYUTLOM-UHFFFAOYSA-N
• XLogP: 44.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1980.77
LogP ≤ 5	44.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene?

The IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene (CID 159556631) is 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene.

What is the SMILES notation for 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene?

The canonical SMILES for 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene is C1=Cc2ccc3c4c(ccc1c24)-c1c-3c(-c2ccccc2)c2cc(-c3ccccc3)ccc2c1-c1ccccc1.CC(C)(C)c1cc(-c2c3c(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ccccc3)c3cc(-c4ccccc4)ccc3c2-c2ccccc2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2oc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc23)cc(C(C)(C)C)c1.

What is the InChIKey of 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene?

The InChIKey is MGBNNQBQYUTLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H68.C40H24.C36H46O/c1-73(2,3)51-38-49(39-52(43-51)74(4,5)6)65-55-30-22-23-31-56(55)66(50-40-53(75(7,8)9)44-54(41-50)76(10,11)12)72-61-37-35-59-67-58(34-36-60(68(61)67)71(65)72)69-63(46-26-18-14-19-27-46)57-33-32-48(45-24-16-13-17-25-45)42-62(57)64(70(59)69)47-28-20-15-21-29-47;1-4-10-25(11-5-1)30-20-21-31-34(24-30)37(27-14-8-3-9-15-27)40-33-23-19-29-17-16-28-18-22-32(38(33)35(28)29)39(40)36(31)26-12-6-2-7-13-26;1-33(2,3)25-17-23(18-26(21-25)34(4,5)6)31-29-15-13-14-16-30(29)32(37-31)24-19-27(35(7,8)9)22-28(20-24)36(10,11)12/h13-44H,1-12H3;1-24H;13-22H,1-12H3.

What are the key properties of 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene?

1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene has a molecular weight of 1980.77 g/mol, XLogP of 44.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene is sourced from PubChem (CID 159556631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).