3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

C46H40N6O2 — CID 139068844

IUPAC3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESO=C1N2CN(C(c3ccccc3)c3ccccc3)CN3C(=O)N4CN(C(c5ccccc5)c5ccccc5)CN1C4(c1ccccc1)C23c1ccccc1
InChIInChI=1S/C46H40N6O2/c53-43-49-31-47(41(35-19-7-1-8-20-35)36-21-9-2-10-22-36)32-50-44(54)52-34-48(42(37-23-11-3-12-24-37)38-25-13-4-14-26-38)33-51(43)46(52,40-29-17-6-18-30-40)45(49,50)39-27-15-5-16-28-39/h1-30,41-42H,31-34H2
InChIKeyZRQRQKSOEGDIPY-UHFFFAOYSA-N
MW708.87 g/mol
LogP8.21
Rot. Bonds8

About 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (PubChem CID 139068844) has the molecular formula C46H40N6O2 and a molecular weight of 708.87 g/mol. Its IUPAC name is 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.

Molecular Properties

Compound Name3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
PubChem CID139068844
Molecular FormulaC46H40N6O2
Molecular Weight708.87 g/mol
Exact Mass708.32
IUPAC Name3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione
SMILESO=C1N2CN(C(c3ccccc3)c3ccccc3)CN3C(=O)N4CN(C(c5ccccc5)c5ccccc5)CN1C4(c1ccccc1)C23c1ccccc1
InChIInChI=1S/C46H40N6O2/c53-43-49-31-47(41(35-19-7-1-8-20-35)36-21-9-2-10-22-36)32-50-44(54)52-34-48(42(37-23-11-3-12-24-37)38-25-13-4-14-26-38)33-51(43)46(52,40-29-17-6-18-30-40)45(49,50)39-27-15-5-16-28-39/h1-30,41-42H,31-34H2
InChIKeyZRQRQKSOEGDIPY-UHFFFAOYSA-N
XLogP8.21
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione with MolForge

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Related Compounds

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CID 1275573
8b,8c-Diphenylperhydro-2,6-dioxa-3a,4a,7a,8a-tetraaza-cyclopenta[def]fluorene-4,8-dione
CID 85595533
2,6-Dibenzyl-8b,8c-diphenyl-2,3a,4a,6,7a,8a-hexaazaperhydrocyclopenta[def]fluorene-4,8-dione
CID 86090281
8b,8c-Diphenyl-2,6-dioxa-3a,4a,7a,8a-tetraazaperhydrocyclopenta[def]fluorene-4,8-dione
CID 139072823
2,6-Diethyl-8b,8c-diphenylperhydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene-4,8-dione
CID 139073768
(3aR,7aR)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one;(3aS,7aS)-1,3-dibenzyl-3a,4,7,7a-tetrahydrobenzimidazol-2-one
CID 139092389
(4S,5S)-1,3-dibenzyl-2-methyl-4,5-diphenylimidazolidine
CID 168353742
N,4-dibenzhydryl-N-methylpiperazine-1-carboxamide
CID 11540161
N-benzhydryl-4-[(1-benzylpiperidin-4-yl)-phenylmethyl]piperazine-1-carboxamide
CID 11692549
Bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1,4-Dibenzylimidazolidin-2-one;1,5-dibenzylimidazolidin-2-one;ethane
CID 90878552

Frequently Asked Questions

What is the IUPAC name of 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The IUPAC name of 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione (CID 139068844) is 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione.
What is the SMILES notation for 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The canonical SMILES for 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is O=C1N2CN(C(c3ccccc3)c3ccccc3)CN3C(=O)N4CN(C(c5ccccc5)c5ccccc5)CN1C4(c1ccccc1)C23c1ccccc1.
What is the InChIKey of 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
The InChIKey is ZRQRQKSOEGDIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N6O2/c53-43-49-31-47(41(35-19-7-1-8-20-35)36-21-9-2-10-22-36)32-50-44(54)52-34-48(42(37-23-11-3-12-24-37)38-25-13-4-14-26-38)33-51(43)46(52,40-29-17-6-18-30-40)45(49,50)39-27-15-5-16-28-39/h1-30,41-42H,31-34H2.
What are the key properties of 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione?
3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione has a molecular weight of 708.87 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibenzhydryl-12,13-diphenyl-1,3,5,7,9,11-hexazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione is sourced from PubChem (CID 139068844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).