12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane

C39H55N — CID 161201502

IUPAC12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane
SMILESCC.CC.CC.CC.CC.CC.c1ccc(Cn2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1
InChIInChI=1S/C27H19N.6C2H6/c1-2-8-19(9-3-1)18-28-24-16-14-20-10-4-6-12-22(20)26(24)27-23-13-7-5-11-21(23)15-17-25(27)28;6*1-2/h1-17H,18H2;6*1-2H3
InChIKeyUVAPPQSFCIWWDZ-UHFFFAOYSA-N
MW537.88 g/mol
LogP13.31
Rot. Bonds2

About 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane

12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane (PubChem CID 161201502) has the molecular formula C39H55N and a molecular weight of 537.88 g/mol. Its IUPAC name is 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane.

Molecular Properties

Compound Name12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane
PubChem CID161201502
Molecular FormulaC39H55N
Molecular Weight537.88 g/mol
Exact Mass537.43
IUPAC Name12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane
SMILESCC.CC.CC.CC.CC.CC.c1ccc(Cn2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1
InChIInChI=1S/C27H19N.6C2H6/c1-2-8-19(9-3-1)18-28-24-16-14-20-10-4-6-12-22(20)26(24)27-23-13-7-5-11-21(23)15-17-25(27)28;6*1-2/h1-17H,18H2;6*1-2H3
InChIKeyUVAPPQSFCIWWDZ-UHFFFAOYSA-N
XLogP13.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.88
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane with MolForge

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Related Compounds

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CID 158312111
ethene;12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
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CID 132563728
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
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N-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-ylmethyl)-N-ethylethanamine
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9-benzyl-3-[(E)-prop-1-enyl]carbazole
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25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
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4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane
CID 144741395
5-(9-benzylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 170946861

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane?
The IUPAC name of 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane (CID 161201502) is 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane.
What is the SMILES notation for 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane?
The canonical SMILES for 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane is CC.CC.CC.CC.CC.CC.c1ccc(Cn2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1.
What is the InChIKey of 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane?
The InChIKey is UVAPPQSFCIWWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N.6C2H6/c1-2-8-19(9-3-1)18-28-24-16-14-20-10-4-6-12-22(20)26(24)27-23-13-7-5-11-21(23)15-17-25(27)28;6*1-2/h1-17H,18H2;6*1-2H3.
What are the key properties of 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane?
12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane has a molecular weight of 537.88 g/mol, XLogP of 13.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane is sourced from PubChem (CID 161201502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).