3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline

C58H42N2 — CID 139303565

IUPAC3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline
SMILESC=C1CC(c2ccccc2)=C(C)C(c2ccccc2)N=C1c1cc(N)ccc1-c1cc2ccccc2c2ccc3cc(-c4ccc5ccccc5c4)c4ccccc4c3c12
InChIInChI=1S/C58H42N2/c1-36-31-51(39-16-5-3-6-17-39)37(2)58(40-18-7-4-8-19-40)60-57(36)54-35-45(59)28-30-48(54)53-33-42-21-11-12-22-46(42)50-29-27-44-34-52(43-26-25-38-15-9-10-20-41(38)32-43)47-23-13-14-24-49(47)55(44)56(50)53/h3-30,32-35,58H,1,31,59H2,2H3
InChIKeyOQQBMUHDKNTJDX-UHFFFAOYSA-N
MW766.99 g/mol
LogP15.33
Rot. Bonds5

About 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline

3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline (PubChem CID 139303565) has the molecular formula C58H42N2 and a molecular weight of 766.99 g/mol. Its IUPAC name is 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline.

Molecular Properties

Compound Name3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline
PubChem CID139303565
Molecular FormulaC58H42N2
Molecular Weight766.99 g/mol
Exact Mass766.33
IUPAC Name3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline
SMILESC=C1CC(c2ccccc2)=C(C)C(c2ccccc2)N=C1c1cc(N)ccc1-c1cc2ccccc2c2ccc3cc(-c4ccc5ccccc5c4)c4ccccc4c3c12
InChIInChI=1S/C58H42N2/c1-36-31-51(39-16-5-3-6-17-39)37(2)58(40-18-7-4-8-19-40)60-57(36)54-35-45(59)28-30-48(54)53-33-42-21-11-12-22-46(42)50-29-27-44-34-52(43-26-25-38-15-9-10-20-41(38)32-43)47-23-13-14-24-49(47)55(44)56(50)53/h3-30,32-35,58H,1,31,59H2,2H3
InChIKeyOQQBMUHDKNTJDX-UHFFFAOYSA-N
XLogP15.33
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 515.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline?
The IUPAC name of 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline (CID 139303565) is 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline.
What is the SMILES notation for 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline?
The canonical SMILES for 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline is C=C1CC(c2ccccc2)=C(C)C(c2ccccc2)N=C1c1cc(N)ccc1-c1cc2ccccc2c2ccc3cc(-c4ccc5ccccc5c4)c4ccccc4c3c12.
What is the InChIKey of 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline?
The InChIKey is OQQBMUHDKNTJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2/c1-36-31-51(39-16-5-3-6-17-39)37(2)58(40-18-7-4-8-19-40)60-57(36)54-35-45(59)28-30-48(54)53-33-42-21-11-12-22-46(42)50-29-27-44-34-52(43-26-25-38-15-9-10-20-41(38)32-43)47-23-13-14-24-49(47)55(44)56(50)53/h3-30,32-35,58H,1,31,59H2,2H3.
What are the key properties of 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline?
3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline has a molecular weight of 766.99 g/mol, XLogP of 15.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-6-methylidene-2,4-diphenyl-2,5-dihydroazepin-7-yl)-4-(9-naphthalen-2-yl-22-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)aniline is sourced from PubChem (CID 139303565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).