8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C64H49N3 — CID 155588351

IUPAC8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESC/C=C\c1cc(-c2cc3c4c(c2)N(c2ccc(-c5ccccc5)cc2)c2ccc(-c5ccccc5)cc2N4c2cc(-c4ccccc4)ccc2N3c2ccc(C3=CCCC=C3)cc2)ccc1C
InChIInChI=1S/C64H49N3/c1-3-16-51-39-52(26-25-44(51)2)55-42-62-64-63(43-55)66(57-35-29-50(30-36-57)46-19-10-5-11-20-46)59-38-32-54(48-23-14-7-15-24-48)41-61(59)67(64)60-40-53(47-21-12-6-13-22-47)31-37-58(60)65(62)56-33-27-49(28-34-56)45-17-8-4-9-18-45/h3-4,6-10,12-43H,5,11H2,1-2H3/b16-3-
InChIKeyTUYLZXWPHBBFBT-XFQLMFQHSA-N
MW860.12 g/mol
LogP18.47
Rot. Bonds8

About 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 155588351) has the molecular formula C64H49N3 and a molecular weight of 860.12 g/mol. Its IUPAC name is 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID155588351
Molecular FormulaC64H49N3
Molecular Weight860.12 g/mol
Exact Mass859.39
IUPAC Name8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESC/C=C\c1cc(-c2cc3c4c(c2)N(c2ccc(-c5ccccc5)cc2)c2ccc(-c5ccccc5)cc2N4c2cc(-c4ccccc4)ccc2N3c2ccc(C3=CCCC=C3)cc2)ccc1C
InChIInChI=1S/C64H49N3/c1-3-16-51-39-52(26-25-44(51)2)55-42-62-64-63(43-55)66(57-35-29-50(30-36-57)46-19-10-5-11-20-46)59-38-32-54(48-23-14-7-15-24-48)41-61(59)67(64)60-40-53(47-21-12-6-13-22-47)31-37-58(60)65(62)56-33-27-49(28-34-56)45-17-8-4-9-18-45/h3-4,6-10,12-43H,5,11H2,1-2H3/b16-3-
InChIKeyTUYLZXWPHBBFBT-XFQLMFQHSA-N
XLogP18.47
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.12
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

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cyclohexa-1,5-dien-1-ylbenzene;methane
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4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(4-phenylphenyl)pyridine
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N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
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cyclohexa-1,5-dien-1-ylbenzene;(E)-pent-3-en-1-yne
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3-cyclohexa-1,5-dien-1-yl-9-(4-methylphenyl)-6-phenyl-1,9a-dihydrocarbazole
CID 144632066
11-carbazol-9-yl-4,8,14,18-tetraphenyl-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171467608
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
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5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 155588351) is 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is C/C=C\c1cc(-c2cc3c4c(c2)N(c2ccc(-c5ccccc5)cc2)c2ccc(-c5ccccc5)cc2N4c2cc(-c4ccccc4)ccc2N3c2ccc(C3=CCCC=C3)cc2)ccc1C.
What is the InChIKey of 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is TUYLZXWPHBBFBT-XFQLMFQHSA-N. The full InChI is InChI=1S/C64H49N3/c1-3-16-51-39-52(26-25-44(51)2)55-42-62-64-63(43-55)66(57-35-29-50(30-36-57)46-19-10-5-11-20-46)59-38-32-54(48-23-14-7-15-24-48)41-61(59)67(64)60-40-53(47-21-12-6-13-22-47)31-37-58(60)65(62)56-33-27-49(28-34-56)45-17-8-4-9-18-45/h3-4,6-10,12-43H,5,11H2,1-2H3/b16-3-.
What are the key properties of 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 860.12 g/mol, XLogP of 18.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 155588351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).