6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene

C35H22N2 — CID 142323947

IUPAC6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene
SMILESc1ccc(Cn2c3ccccc3c3ccc4cc5c6cccc7c8ccccc8n(c5cc4c32)c76)cc1
InChIInChI=1S/C35H22N2/c1-2-9-22(10-3-1)21-36-31-15-6-4-11-24(31)28-18-17-23-19-30-27-14-8-13-26-25-12-5-7-16-32(25)37(35(26)27)33(30)20-29(23)34(28)36/h1-20H,21H2
InChIKeyCZKDNWGFOADWLI-UHFFFAOYSA-N
MW470.58 g/mol
LogP9.15
Rot. Bonds2

About 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene

6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene (PubChem CID 142323947) has the molecular formula C35H22N2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

Compound Name6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene
PubChem CID142323947
Molecular FormulaC35H22N2
Molecular Weight470.58 g/mol
Exact Mass470.18
IUPAC Name6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene
SMILESc1ccc(Cn2c3ccccc3c3ccc4cc5c6cccc7c8ccccc8n(c5cc4c32)c76)cc1
InChIInChI=1S/C35H22N2/c1-2-9-22(10-3-1)21-36-31-15-6-4-11-24(31)28-18-17-23-19-30-27-14-8-13-26-25-12-5-7-16-32(25)37(35(26)27)33(30)20-29(23)34(28)36/h1-20H,21H2
InChIKeyCZKDNWGFOADWLI-UHFFFAOYSA-N
XLogP9.15
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene with MolForge

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Related Compounds

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
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
11-ethyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 144868483
4-[(9-ethylcarbazol-3-yl)methyl]-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 122537699
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
9-[[3-(carbazol-9-ylmethyl)phenyl]methyl]carbazole
CID 67781407
11-benzyl-7-bromobenzo[a]carbazole
CID 177087123
6-(3-naphthalen-1-ylphenyl)-1,6-diazaoctacyclo[17.10.1.02,18.03,15.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene
CID 142290260
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene
CID 162480295
5-chloro-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 130456935
9-benzyl-2-bromocarbazole
CID 123133636
5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene
CID 170210969

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene?
The IUPAC name of 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene (CID 142323947) is 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene.
What is the SMILES notation for 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene?
The canonical SMILES for 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene is c1ccc(Cn2c3ccccc3c3ccc4cc5c6cccc7c8ccccc8n(c5cc4c32)c76)cc1.
What is the InChIKey of 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene?
The InChIKey is CZKDNWGFOADWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2/c1-2-9-22(10-3-1)21-36-31-15-6-4-11-24(31)28-18-17-23-19-30-27-14-8-13-26-25-12-5-7-16-32(25)37(35(26)27)33(30)20-29(23)34(28)36/h1-20H,21H2.
What are the key properties of 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene?
6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 470.58 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1,6-diazaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 142323947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).