N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene

C51H44N2O — CID 142323546

IUPACN-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene
SMILESC/C=C/C=C\C=C/Nc1cc2c3c(c4ccccc4c2c2oc4c(-c5ccccc5)cccc4c12)CCC=C3.Cc1cccc(-c2ccccc2)c1.[H]N=C
InChIInChI=1S/C37H29NO.C13H12.CH3N/c1-2-3-4-5-13-23-38-33-24-32-29-19-10-9-17-27(29)28-18-11-12-20-30(28)34(32)37-35(33)31-22-14-21-26(36(31)39-37)25-15-7-6-8-16-25;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-2/h2-8,10-16,18-24,38H,9,17H2,1H3;2-10H,1H3;2H,1H2/b3-2+,5-4-,23-13-;;
InChIKeyZEYUPKRPFVXECG-VRJXZXJWSA-N
MW700.93 g/mol
LogP14.50
Rot. Bonds6

About N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene

N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene (PubChem CID 142323546) has the molecular formula C51H44N2O and a molecular weight of 700.93 g/mol. Its IUPAC name is N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene.

Molecular Properties

Compound NameN-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene
PubChem CID142323546
Molecular FormulaC51H44N2O
Molecular Weight700.93 g/mol
Exact Mass700.35
IUPAC NameN-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene
SMILESC/C=C/C=C\C=C/Nc1cc2c3c(c4ccccc4c2c2oc4c(-c5ccccc5)cccc4c12)CCC=C3.Cc1cccc(-c2ccccc2)c1.[H]N=C
InChIInChI=1S/C37H29NO.C13H12.CH3N/c1-2-3-4-5-13-23-38-33-24-32-29-19-10-9-17-27(29)28-18-11-12-20-30(28)34(32)37-35(33)31-22-14-21-26(36(31)39-37)25-15-7-6-8-16-25;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-2/h2-8,10-16,18-24,38H,9,17H2,1H3;2-10H,1H3;2H,1H2/b3-2+,5-4-,23-13-;;
InChIKeyZEYUPKRPFVXECG-VRJXZXJWSA-N
XLogP14.50
TPSA49.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 514.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene with MolForge

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Related Compounds

N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine
CID 142323547
19-[3-(3-methylphenyl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142293899
21-[10-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),11,15,17,19,21-decaene
CID 167515742
6-methyl-1,2-dihydrotriphenylene
CID 123255484
N-(4-phenanthren-9-ylphenyl)-10-phenyl-N-(3-phenylphenyl)-3,4-dihydronaphtho[1,2-b][1]benzofuran-5-amine
CID 167144656
4-phenyl-N-(4-phenylphenyl)-N-[4-[6-(3,4,5,6-tetrahydrophenanthren-9-yl)dibenzofuran-2-yl]phenyl]aniline
CID 170229367
6-(10-phenylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 87631578
2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167007325
3-[3-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
CID 71289228
N-[4-[4-[4-(7,8-dihydronaphthalen-1-yl)anilino]phenyl]phenyl]-N,6-diphenyldibenzofuran-4-amine
CID 130241224
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one
CID 155356393
1-(4-methylphenyl)dibenzofuran;3-(4-methylphenyl)dibenzofuran;3-methyl-7-phenyldibenzofuran;4-methyl-1-phenyldibenzofuran;4-(2-methylphenyl)dibenzofuran;4-(3-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran
CID 160682962

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene?
The IUPAC name of N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene (CID 142323546) is N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene.
What is the SMILES notation for N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene?
The canonical SMILES for N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene is C/C=C/C=C\C=C/Nc1cc2c3c(c4ccccc4c2c2oc4c(-c5ccccc5)cccc4c12)CCC=C3.Cc1cccc(-c2ccccc2)c1.[H]N=C.
What is the InChIKey of N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene?
The InChIKey is ZEYUPKRPFVXECG-VRJXZXJWSA-N. The full InChI is InChI=1S/C37H29NO.C13H12.CH3N/c1-2-3-4-5-13-23-38-33-24-32-29-19-10-9-17-27(29)28-18-11-12-20-30(28)34(32)37-35(33)31-22-14-21-26(36(31)39-37)25-15-7-6-8-16-25;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-2/h2-8,10-16,18-24,38H,9,17H2,1H3;2-10H,1H3;2H,1H2/b3-2+,5-4-,23-13-;;.
What are the key properties of N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene?
N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene has a molecular weight of 700.93 g/mol, XLogP of 14.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene is sourced from PubChem (CID 142323546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).