2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

C43H44N2O4 — CID 164977673

IUPAC2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILESCC1(C)C(N=C2C(=O)C3CCCCC3C2=O)=Cc2cc3c(cc21)-c1cc2c(cc1C3(C)C)C=C(N=C1C(=O)C3CCCCC3C1=O)C2(C)C
InChIInChI=1S/C43H44N2O4/c1-41(2)31-15-21-17-33(44-35-37(46)23-11-7-8-12-24(23)38(35)47)42(3,4)29(21)19-27(31)28-20-30-22(16-32(28)41)18-34(43(30,5)6)45-36-39(48)25-13-9-10-14-26(25)40(36)49/h15-20,23-26H,7-14H2,1-6H3
InChIKeyJCTAPFFXGKXGLT-UHFFFAOYSA-N
MW652.84 g/mol
LogP8.06
Rot. Bonds2

About 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (PubChem CID 164977673) has the molecular formula C43H44N2O4 and a molecular weight of 652.84 g/mol. Its IUPAC name is 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

Molecular Properties

Compound Name2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
PubChem CID164977673
Molecular FormulaC43H44N2O4
Molecular Weight652.84 g/mol
Exact Mass652.33
IUPAC Name2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILESCC1(C)C(N=C2C(=O)C3CCCCC3C2=O)=Cc2cc3c(cc21)-c1cc2c(cc1C3(C)C)C=C(N=C1C(=O)C3CCCCC3C1=O)C2(C)C
InChIInChI=1S/C43H44N2O4/c1-41(2)31-15-21-17-33(44-35-37(46)23-11-7-8-12-24(23)38(35)47)42(3,4)29(21)19-27(31)28-20-30-22(16-32(28)41)18-34(43(30,5)6)45-36-39(48)25-13-9-10-14-26(25)40(36)49/h15-20,23-26H,7-14H2,1-6H3
InChIKeyJCTAPFFXGKXGLT-UHFFFAOYSA-N
XLogP8.06
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The IUPAC name of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (CID 164977673) is 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.
What is the SMILES notation for 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The canonical SMILES for 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is CC1(C)C(N=C2C(=O)C3CCCCC3C2=O)=Cc2cc3c(cc21)-c1cc2c(cc1C3(C)C)C=C(N=C1C(=O)C3CCCCC3C1=O)C2(C)C.
What is the InChIKey of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The InChIKey is JCTAPFFXGKXGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O4/c1-41(2)31-15-21-17-33(44-35-37(46)23-11-7-8-12-24(23)38(35)47)42(3,4)29(21)19-27(31)28-20-30-22(16-32(28)41)18-34(43(30,5)6)45-36-39(48)25-13-9-10-14-26(25)40(36)49/h15-20,23-26H,7-14H2,1-6H3.
What are the key properties of 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione has a molecular weight of 652.84 g/mol, XLogP of 8.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-5,5,11,11,17,17-hexamethyl-6-pentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaenyl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is sourced from PubChem (CID 164977673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).