2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol

C78H51N3OS — CID 129142383

IUPAC2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol
SMILESC#C/C=C\C=C/CC1(c2ccccc2O)c2ccccc2-c2c1ccc1c3cc4c(cc3n(-c3nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n3)c21)sc1ccccc14
InChIInChI=1S/C78H51N3OS/c1-2-3-4-5-24-41-78(67-36-21-22-37-72(67)82)66-35-20-18-34-63(66)75-68(78)40-39-62-64-48-65-61-33-19-23-38-73(61)83-74(65)50-71(64)81(76(62)75)77-79-69(59-44-55(51-25-10-6-11-26-51)42-56(45-59)52-27-12-7-13-28-52)49-70(80-77)60-46-57(53-29-14-8-15-30-53)43-58(47-60)54-31-16-9-17-32-54/h1,3-40,42-50,82H,41H2/b4-3-,24-5-
InChIKeyGBUWLMGWLGVZQD-GLWBCEBASA-N
MW1078.35 g/mol
LogP20.10
Rot. Bonds11

About 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol

2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol (PubChem CID 129142383) has the molecular formula C78H51N3OS and a molecular weight of 1078.35 g/mol. Its IUPAC name is 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol.

Molecular Properties

Compound Name2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol
PubChem CID129142383
Molecular FormulaC78H51N3OS
Molecular Weight1078.35 g/mol
Exact Mass1077.38
IUPAC Name2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol
SMILESC#C/C=C\C=C/CC1(c2ccccc2O)c2ccccc2-c2c1ccc1c3cc4c(cc3n(-c3nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n3)c21)sc1ccccc14
InChIInChI=1S/C78H51N3OS/c1-2-3-4-5-24-41-78(67-36-21-22-37-72(67)82)66-35-20-18-34-63(66)75-68(78)40-39-62-64-48-65-61-33-19-23-38-73(61)83-74(65)50-71(64)81(76(62)75)77-79-69(59-44-55(51-25-10-6-11-26-51)42-56(45-59)52-27-12-7-13-28-52)49-70(80-77)60-46-57(53-29-14-8-15-30-53)43-58(47-60)54-31-16-9-17-32-54/h1,3-40,42-50,82H,41H2/b4-3-,24-5-
InChIKeyGBUWLMGWLGVZQD-GLWBCEBASA-N
XLogP20.10
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.35
LogP ≤ 520.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol?
The IUPAC name of 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol (CID 129142383) is 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol.
What is the SMILES notation for 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol?
The canonical SMILES for 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol is C#C/C=C\C=C/CC1(c2ccccc2O)c2ccccc2-c2c1ccc1c3cc4c(cc3n(-c3nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n3)c21)sc1ccccc14.
What is the InChIKey of 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol?
The InChIKey is GBUWLMGWLGVZQD-GLWBCEBASA-N. The full InChI is InChI=1S/C78H51N3OS/c1-2-3-4-5-24-41-78(67-36-21-22-37-72(67)82)66-35-20-18-34-63(66)75-68(78)40-39-62-64-48-65-61-33-19-23-38-73(61)83-74(65)50-71(64)81(76(62)75)77-79-69(59-44-55(51-25-10-6-11-26-51)42-56(45-59)52-27-12-7-13-28-52)49-70(80-77)60-46-57(53-29-14-8-15-30-53)43-58(47-60)54-31-16-9-17-32-54/h1,3-40,42-50,82H,41H2/b4-3-,24-5-.
What are the key properties of 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol?
2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol has a molecular weight of 1078.35 g/mol, XLogP of 20.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]-24-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl]phenol is sourced from PubChem (CID 129142383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).