4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline

C47H36N2 — CID 121355858

IUPAC4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline
SMILESCC1C=Cc2cc3c(cc2C1)-c1ccccc1-c1cccc(c1)-c1cc(-c2ccc(Nc4ccccc4)c(-c4ccccc4)c2)ccc1N3
InChIInChI=1S/C47H36N2/c1-31-19-20-35-30-47-44(29-38(35)25-31)41-18-9-8-17-40(41)36-13-10-14-37(26-36)43-28-34(22-24-46(43)49-47)33-21-23-45(48-39-15-6-3-7-16-39)42(27-33)32-11-4-2-5-12-32/h2-24,26-31,48-49H,25H2,1H3
InChIKeyOIWBTZVUGXPDRO-UHFFFAOYSA-N
MW628.82 g/mol
LogP13.03
Rot. Bonds4

About 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline

4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline (PubChem CID 121355858) has the molecular formula C47H36N2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline.

Molecular Properties

Compound Name4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline
PubChem CID121355858
Molecular FormulaC47H36N2
Molecular Weight628.82 g/mol
Exact Mass628.29
IUPAC Name4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline
SMILESCC1C=Cc2cc3c(cc2C1)-c1ccccc1-c1cccc(c1)-c1cc(-c2ccc(Nc4ccccc4)c(-c4ccccc4)c2)ccc1N3
InChIInChI=1S/C47H36N2/c1-31-19-20-35-30-47-44(29-38(35)25-31)41-18-9-8-17-40(41)36-13-10-14-37(26-36)43-28-34(22-24-46(43)49-47)33-21-23-45(48-39-15-6-3-7-16-39)42(27-33)32-11-4-2-5-12-32/h2-24,26-31,48-49H,25H2,1H3
InChIKeyOIWBTZVUGXPDRO-UHFFFAOYSA-N
XLogP13.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 513.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline?
The IUPAC name of 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline (CID 121355858) is 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline.
What is the SMILES notation for 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline?
The canonical SMILES for 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline is CC1C=Cc2cc3c(cc2C1)-c1ccccc1-c1cccc(c1)-c1cc(-c2ccc(Nc4ccccc4)c(-c4ccccc4)c2)ccc1N3.
What is the InChIKey of 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline?
The InChIKey is OIWBTZVUGXPDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2/c1-31-19-20-35-30-47-44(29-38(35)25-31)41-18-9-8-17-40(41)36-13-10-14-37(26-36)43-28-34(22-24-46(43)49-47)33-21-23-45(48-39-15-6-3-7-16-39)42(27-33)32-11-4-2-5-12-32/h2-24,26-31,48-49H,25H2,1H3.
What are the key properties of 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline?
4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline has a molecular weight of 628.82 g/mol, XLogP of 13.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-methyl-18-azahexacyclo[23.3.1.02,7.08,17.010,15.019,24]nonacosa-1(29),2,4,6,8(17),9,13,15,19(24),20,22,25,27-tridecaen-22-yl)-N,2-diphenylaniline is sourced from PubChem (CID 121355858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).