(1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene

C132H104Br2O4 — CID 157327720

About (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene

(1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene (PubChem CID 157327720) has the molecular formula C132H104Br2O4 and a molecular weight of 1914.09 g/mol. Its IUPAC name is (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene.

Molecular Properties

• Compound Name: (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene
• PubChem CID: 157327720
• Molecular Formula: C132H104Br2O4
• Molecular Weight: 1914.09 g/mol
• Exact Mass: 1910.63
• IUPAC Name: (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene
• SMILES: CO[C@@]1(c2ccc(Br)c3ccccc23)C=C[C@](C)(c2ccc(Br)c3ccccc23)c2ccccc21.CO[C@@]12C=C[C@@](C)(c3ccccc31)c1ccc(c3ccccc13)-c1ccc(c3ccccc13)[C@]1(OC)C=C[C@@](C)(c3ccccc31)c1ccc(c3ccccc13)-c1ccc(c3ccccc13)[C@]1(OC)C=C[C@@](C)(c3ccccc31)c1ccc(c3ccccc13)CCCCc1ccc2c2ccccc12
• InChI: InChI=1S/C100H80O3.C32H24Br2O/c1-95-59-63-99(102-5,93-45-25-21-41-89(93)95)87-57-51-75(71-33-13-19-39-81(71)87)74-50-56-85(80-38-18-12-32-70(74)80)97(3)61-64-100(103-6,94-46-26-23-43-91(94)97)88-58-52-76(72-34-14-20-40-82(72)88)73-49-55-84(79-37-17-11-31-69(73)79)96(2)60-62-98(101-4,92-44-24-22-42-90(92)96)86-54-48-66(68-30-10-16-36-78(68)86)28-8-7-27-65-47-53-83(95)77-35-15-9-29-67(65)77;1-31(25-15-17-29(33)23-11-5-3-9-21(23)25)19-20-32(35-2,28-14-8-7-13-27(28)31)26-16-18-30(34)24-12-6-4-10-22(24)26/h9-26,29-64H,7-8,27-28H2,1-6H3;3-20H,1-2H3/t95-,96-,97-,98-,99-,100-;31-,32-/m11/s1
• InChIKey: BEXRCMDTKSLTED-PAEIBFHGSA-N
• XLogP: 33.40
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1914.09
LogP ≤ 5	33.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene?

The IUPAC name of (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene (CID 157327720) is (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene.

What is the SMILES notation for (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene?

The canonical SMILES for (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene is CO[C@@]1(c2ccc(Br)c3ccccc23)C=C[C@](C)(c2ccc(Br)c3ccccc23)c2ccccc21.CO[C@@]12C=C[C@@](C)(c3ccccc31)c1ccc(c3ccccc13)-c1ccc(c3ccccc13)[C@]1(OC)C=C[C@@](C)(c3ccccc31)c1ccc(c3ccccc13)-c1ccc(c3ccccc13)[C@]1(OC)C=C[C@@](C)(c3ccccc31)c1ccc(c3ccccc13)CCCCc1ccc2c2ccccc12.

What is the InChIKey of (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene?

The InChIKey is BEXRCMDTKSLTED-PAEIBFHGSA-N. The full InChI is InChI=1S/C100H80O3.C32H24Br2O/c1-95-59-63-99(102-5,93-45-25-21-41-89(93)95)87-57-51-75(71-33-13-19-39-81(71)87)74-50-56-85(80-38-18-12-32-70(74)80)97(3)61-64-100(103-6,94-46-26-23-43-91(94)97)88-58-52-76(72-34-14-20-40-82(72)88)73-49-55-84(79-37-17-11-31-69(73)79)96(2)60-62-98(101-4,92-44-24-22-42-90(92)96)86-54-48-66(68-30-10-16-36-78(68)86)28-8-7-27-65-47-53-83(95)77-35-15-9-29-67(65)77;1-31(25-15-17-29(33)23-11-5-3-9-21(23)25)19-20-32(35-2,28-14-8-7-13-27(28)31)26-16-18-30(34)24-12-6-4-10-22(24)26/h9-26,29-64H,7-8,27-28H2,1-6H3;3-20H,1-2H3/t95-,96-,97-,98-,99-,100-;31-,32-/m11/s1.

What are the key properties of (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene?

(1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene has a molecular weight of 1914.09 g/mol, XLogP of 33.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-1,4-bis(4-bromonaphthalen-1-yl)-1-methoxy-4-methylnaphthalene;(14R,21R,38R,45R,62R,69R)-14,38,62-trimethoxy-21,45,69-trimethylnonadecacyclo[68.6.2.26,13.214,21.222,29.230,37.238,45.246,53.254,61.262,69.07,12.015,20.023,28.031,36.039,44.047,52.055,60.063,68.071,76]tetranonaconta-1(77),6(94),7,9,11,13(93),15,17,19,22(90),23,25,27,29(89),30(88),31,33,35,37(87),39,41,43,46(84),47,49,51,53(83),54(82),55,57,59,61(81),63,65,67,70(78),71,73,75,79,85,91-dotetracontaene is sourced from PubChem (CID 157327720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).