2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene

C48H46N6 — CID 142760875

IUPAC2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene
SMILESc1ccc(CN2C3=C4N(Cc5ccccc5)C5C(N4Cc4ccccc4)N(Cc4ccccc4)C(C2N5Cc2ccccc2)N3Cc2ccccc2)cc1
InChIInChI=1S/C48H46N6/c1-7-19-37(20-8-1)31-49-43-44-50(32-38-21-9-2-10-22-38)47(49)48-51(33-39-23-11-3-12-24-39)45(53(43)35-41-27-15-5-16-28-41)46(52(48)34-40-25-13-4-14-26-40)54(44)36-42-29-17-6-18-30-42/h1-30,43-46H,31-36H2
InChIKeyUHZQOPNZEHCZQA-UHFFFAOYSA-N
MW706.94 g/mol
LogP8.48
Rot. Bonds12

About 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene

2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene (PubChem CID 142760875) has the molecular formula C48H46N6 and a molecular weight of 706.94 g/mol. Its IUPAC name is 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene.

Molecular Properties

Compound Name2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene
PubChem CID142760875
Molecular FormulaC48H46N6
Molecular Weight706.94 g/mol
Exact Mass706.38
IUPAC Name2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene
SMILESc1ccc(CN2C3=C4N(Cc5ccccc5)C5C(N4Cc4ccccc4)N(Cc4ccccc4)C(C2N5Cc2ccccc2)N3Cc2ccccc2)cc1
InChIInChI=1S/C48H46N6/c1-7-19-37(20-8-1)31-49-43-44-50(32-38-21-9-2-10-22-38)47(49)48-51(33-39-23-11-3-12-24-39)45(53(43)35-41-27-15-5-16-28-41)46(52(48)34-40-25-13-4-14-26-40)54(44)36-42-29-17-6-18-30-42/h1-30,43-46H,31-36H2
InChIKeyUHZQOPNZEHCZQA-UHFFFAOYSA-N
XLogP8.48
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene with MolForge

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Launch Full Analysis

Related Compounds

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CID 67134573
1,3-dibenzyl-2,4,5-trimethyl-2H-imidazole;hydrochloride
CID 141084950
4-benzyl-3-ethyl-5-methyl-2,3-dihydro-1,4-oxazine
CID 11600978
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
9-benzyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 102364241
(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
CID 24767043
1,3-dibenzyl-2-methyl-4,5-diphenyl-2H-imidazole
CID 174979236
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
8-benzyl-3-ethyl-8-azabicyclo[3.2.1]octane
CID 123647586
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844

Frequently Asked Questions

What is the IUPAC name of 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene?
The IUPAC name of 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene (CID 142760875) is 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene.
What is the SMILES notation for 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene?
The canonical SMILES for 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene is c1ccc(CN2C3=C4N(Cc5ccccc5)C5C(N4Cc4ccccc4)N(Cc4ccccc4)C(C2N5Cc2ccccc2)N3Cc2ccccc2)cc1.
What is the InChIKey of 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene?
The InChIKey is UHZQOPNZEHCZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N6/c1-7-19-37(20-8-1)31-49-43-44-50(32-38-21-9-2-10-22-38)47(49)48-51(33-39-23-11-3-12-24-39)45(53(43)35-41-27-15-5-16-28-41)46(52(48)34-40-25-13-4-14-26-40)54(44)36-42-29-17-6-18-30-42/h1-30,43-46H,31-36H2.
What are the key properties of 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene?
2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene has a molecular weight of 706.94 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene is sourced from PubChem (CID 142760875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).