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

C37H29NO — CID 142323547

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
SMILESC/C=C/C=C\C=C/Nc1cc2c3c(c4ccccc4c2c2oc4c(-c5ccccc5)cccc4c12)CCC=C3
InChIInChI=1S/C37H29NO/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/h2-8,10-16,18-24,38H,9,17H2,1H3/b3-2+,5-4-,23-13-
InChIKeyFVYJGCYVIGPMLU-WOPRKQNZSA-N
MW503.65 g/mol
LogP10.58
Rot. Bonds5

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

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 (PubChem CID 142323547) has the molecular formula C37H29NO and a molecular weight of 503.65 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.

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
PubChem CID142323547
Molecular FormulaC37H29NO
Molecular Weight503.65 g/mol
Exact Mass503.22
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
SMILESC/C=C/C=C\C=C/Nc1cc2c3c(c4ccccc4c2c2oc4c(-c5ccccc5)cccc4c12)CCC=C3
InChIInChI=1S/C37H29NO/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/h2-8,10-16,18-24,38H,9,17H2,1H3/b3-2+,5-4-,23-13-
InChIKeyFVYJGCYVIGPMLU-WOPRKQNZSA-N
XLogP10.58
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 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;methanimine;1-methyl-3-phenylbenzene
CID 142323546
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
2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167007325
6-(10-phenylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 87631578
5-(10-phenyl-1,2-dihydroanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 174288134
3-[3-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
CID 71289228
N-(4-phenanthren-9-ylphenyl)-10-phenyl-N-(3-phenylphenyl)-3,4-dihydronaphtho[1,2-b][1]benzofuran-5-amine
CID 167144656
1,6-diphenyldibenzofuran
CID 145331756
4-phenyl-N-(4-phenylphenyl)-N-[4-[6-(3,4,5,6-tetrahydrophenanthren-9-yl)dibenzofuran-2-yl]phenyl]aniline
CID 170229367
2-(6-dibenzofuran-3-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-2-yl)-6-phenyl-1,3,5-triazine
CID 170009814
7-[10-(2-phenylphenyl)anthracen-9-yl]-1,2-dihydronaphtho[1,2-b][1]benzofuran
CID 155205350
N-[4-[4-[4-(7,8-dihydronaphthalen-1-yl)anilino]phenyl]phenyl]-N,6-diphenyldibenzofuran-4-amine
CID 130241224

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?
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 (CID 142323547) 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.
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?
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 is C/C=C/C=C\C=C/Nc1cc2c3c(c4ccccc4c2c2oc4c(-c5ccccc5)cccc4c12)CCC=C3.
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?
The InChIKey is FVYJGCYVIGPMLU-WOPRKQNZSA-N. The full InChI is InChI=1S/C37H29NO/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/h2-8,10-16,18-24,38H,9,17H2,1H3/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?
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 has a molecular weight of 503.65 g/mol, XLogP of 10.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 142323547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).