N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene

C51H41N — CID 145340334

IUPACN-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
SMILESC=C(NCc1ccccc1)c1ccccc1.CCc1cccc(-c2cccc(-c3ccc4c(c3)c3ccccc3c3c5ccccc5ccc43)c2)c1
InChIInChI=1S/C36H26.C15H15N/c1-2-24-9-7-11-26(21-24)27-12-8-13-28(22-27)29-18-19-32-34-20-17-25-10-3-4-14-30(25)36(34)33-16-6-5-15-31(33)35(32)23-29;1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h3-23H,2H2,1H3;2-11,16H,1,12H2
InChIKeyWAGAUKFTKKLLHP-UHFFFAOYSA-N
MW667.90 g/mol
LogP13.64
Rot. Bonds7

About N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene

N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene (PubChem CID 145340334) has the molecular formula C51H41N and a molecular weight of 667.90 g/mol. Its IUPAC name is N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound NameN-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
PubChem CID145340334
Molecular FormulaC51H41N
Molecular Weight667.90 g/mol
Exact Mass667.32
IUPAC NameN-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
SMILESC=C(NCc1ccccc1)c1ccccc1.CCc1cccc(-c2cccc(-c3ccc4c(c3)c3ccccc3c3c5ccccc5ccc43)c2)c1
InChIInChI=1S/C36H26.C15H15N/c1-2-24-9-7-11-26(21-24)27-12-8-13-28(22-27)29-18-19-32-34-20-17-25-10-3-4-14-30(25)36(34)33-16-6-5-15-31(33)35(32)23-29;1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h3-23H,2H2,1H3;2-11,16H,1,12H2
InChIKeyWAGAUKFTKKLLHP-UHFFFAOYSA-N
XLogP13.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.90
LogP ≤ 513.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 134958577
2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134577277
8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 164568965
2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393298
9-(3-ethylphenyl)naphtho[2,1-b][1]benzofuran
CID 123472121
2-(3,5-diphenylphenyl)-4-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-6-phenyl-1,3,5-triazine
CID 134577270
2,7-bis(3-phenylphenyl)benzo[c]phenanthrene
CID 140710635
9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 140710773
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167410396
2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087753
10-naphthalen-2-yl-21-(3-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629405
2-[4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087471

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
The IUPAC name of N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene (CID 145340334) is N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene is C=C(NCc1ccccc1)c1ccccc1.CCc1cccc(-c2cccc(-c3ccc4c(c3)c3ccccc3c3c5ccccc5ccc43)c2)c1.
What is the InChIKey of N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
The InChIKey is WAGAUKFTKKLLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26.C15H15N/c1-2-24-9-7-11-26(21-24)27-12-8-13-28(22-27)29-18-19-32-34-20-17-25-10-3-4-14-30(25)36(34)33-16-6-5-15-31(33)35(32)23-29;1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14/h3-23H,2H2,1H3;2-11,16H,1,12H2.
What are the key properties of N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene has a molecular weight of 667.90 g/mol, XLogP of 13.64, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 145340334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).