2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine

C66H67F2N — CID 91218878

IUPAC2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine
SMILESCCC(C)C1CC(F)CC(F)C1C1CC2c3c(c(-c4cccc(C5=CC=CCC(C)CC5)c4)c4cc5c6c(c4c3-c3cccc(-c4cc(C)ccn4)c3)CCC=C6C3=C5C=CCC3)C3CC=CC1C32
InChIInChI=1S/C66H67F2N/c1-5-39(4)52-33-45(67)34-57(68)63(52)54-36-56-62-49(54)23-13-25-51(62)65-59(43-18-10-16-41(31-43)40-15-7-6-14-37(2)26-27-40)55-35-53-47-21-9-8-20-46(47)48-22-12-24-50(61(48)53)64(55)60(66(56)65)44-19-11-17-42(32-44)58-30-38(3)28-29-69-58/h6-7,9-11,13,15-19,21-23,28-32,35,37,39,45,49,51-52,54,56-57,62-63H,5,8,12,14,20,24-27,33-34,36H2,1-4H3
InChIKeyZFGMCTFPMJWZDG-UHFFFAOYSA-N
MW912.26 g/mol
LogP17.89
Rot. Bonds7

About 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine

2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine (PubChem CID 91218878) has the molecular formula C66H67F2N and a molecular weight of 912.26 g/mol. Its IUPAC name is 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine.

Molecular Properties

Compound Name2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine
PubChem CID91218878
Molecular FormulaC66H67F2N
Molecular Weight912.26 g/mol
Exact Mass911.52
IUPAC Name2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine
SMILESCCC(C)C1CC(F)CC(F)C1C1CC2c3c(c(-c4cccc(C5=CC=CCC(C)CC5)c4)c4cc5c6c(c4c3-c3cccc(-c4cc(C)ccn4)c3)CCC=C6C3=C5C=CCC3)C3CC=CC1C32
InChIInChI=1S/C66H67F2N/c1-5-39(4)52-33-45(67)34-57(68)63(52)54-36-56-62-49(54)23-13-25-51(62)65-59(43-18-10-16-41(31-43)40-15-7-6-14-37(2)26-27-40)55-35-53-47-21-9-8-20-46(47)48-22-12-24-50(61(48)53)64(55)60(66(56)65)44-19-11-17-42(32-44)58-30-38(3)28-29-69-58/h6-7,9-11,13,15-19,21-23,28-32,35,37,39,45,49,51-52,54,56-57,62-63H,5,8,12,14,20,24-27,33-34,36H2,1-4H3
InChIKeyZFGMCTFPMJWZDG-UHFFFAOYSA-N
XLogP17.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.26
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine?
The IUPAC name of 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine (CID 91218878) is 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine.
What is the SMILES notation for 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine?
The canonical SMILES for 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine is CCC(C)C1CC(F)CC(F)C1C1CC2c3c(c(-c4cccc(C5=CC=CCC(C)CC5)c4)c4cc5c6c(c4c3-c3cccc(-c4cc(C)ccn4)c3)CCC=C6C3=C5C=CCC3)C3CC=CC1C32.
What is the InChIKey of 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine?
The InChIKey is ZFGMCTFPMJWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67F2N/c1-5-39(4)52-33-45(67)34-57(68)63(52)54-36-56-62-49(54)23-13-25-51(62)65-59(43-18-10-16-41(31-43)40-15-7-6-14-37(2)26-27-40)55-35-53-47-21-9-8-20-46(47)48-22-12-24-50(61(48)53)64(55)60(66(56)65)44-19-11-17-42(32-44)58-30-38(3)28-29-69-58/h6-7,9-11,13,15-19,21-23,28-32,35,37,39,45,49,51-52,54,56-57,62-63H,5,8,12,14,20,24-27,33-34,36H2,1-4H3.
What are the key properties of 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine?
2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine has a molecular weight of 912.26 g/mol, XLogP of 17.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(2-butan-2-yl-4,6-difluorocyclohexyl)-14-[3-(6-methylcycloocta-1,3-dien-1-yl)phenyl]-3-octacyclo[15.10.1.15,8.02,15.04,13.018,23.024,28.012,29]nonacosa-1,3,9,13,15,17(28),18(23),19,24-nonaenyl]phenyl]-4-methylpyridine is sourced from PubChem (CID 91218878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).