1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene

C33H22N2 — CID 167644188

IUPAC1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene
SMILESc1ccc2c(c1)Cc1ccc3c(c1-2)Cc1ccc2c(c1-3)Cc1cccc3c1N2c1ccncc1C3
InChIInChI=1S/C33H22N2/c1-2-7-25-19(4-1)14-20-8-10-26-27(31(20)25)16-21-9-11-30-28(32(21)26)17-23-6-3-5-22-15-24-18-34-13-12-29(24)35(30)33(22)23/h1-13,18H,14-17H2
InChIKeyRNDYYZIWAMRVMR-UHFFFAOYSA-N
MW446.55 g/mol
LogP7.50
Rot. Bonds

About 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene

1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene (PubChem CID 167644188) has the molecular formula C33H22N2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene.

Molecular Properties

Compound Name1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene
PubChem CID167644188
Molecular FormulaC33H22N2
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene
SMILESc1ccc2c(c1)Cc1ccc3c(c1-2)Cc1ccc2c(c1-3)Cc1cccc3c1N2c1ccncc1C3
InChIInChI=1S/C33H22N2/c1-2-7-25-19(4-1)14-20-8-10-26-27(31(20)25)16-21-9-11-30-28(32(21)26)17-23-6-3-5-22-15-24-18-34-13-12-29(24)35(30)33(22)23/h1-13,18H,14-17H2
InChIKeyRNDYYZIWAMRVMR-UHFFFAOYSA-N
XLogP7.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene with MolForge

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Related Compounds

1,24-diazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 167533926
1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.010,18.012,17.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8,10(18),12,14,16,23,25,27(35),29(34),30,32-pentadecaene
CID 167550287
27,31-diazanonacyclo[17.15.1.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(35),2(17),4(16),5,7(15),8,10,12,18,21,23,25,28(33),29,31-pentadecaene
CID 167637884
25,27,31-triazanonacyclo[17.15.1.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(35),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31-pentadecaene
CID 167534298
1,24-diazaheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
CID 167537203
1,17,25-triazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 167651631
1,26-diazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 167534650
1,30-diazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.08,13.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),8,10,12,16,20,23(35),24,26,29(34),30,32-pentadecaene;1,31-diazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),9,11,13,16,20,23(35),24,26,29(34),30,32-pentadecaene;1,32-diazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene;1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 167586017
23,27,29-triazanonacyclo[17.15.1.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(35),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31-pentadecaene
CID 167602046
17,20-diazanonacyclo[18.14.1.02,10.04,9.012,35.014,19.021,33.024,32.026,31]pentatriaconta-1(35),2(10),4,6,8,11,14(19),15,17,21(33),22,24(32),26,28,30-pentadecaene
CID 167536988
27,31-diazanonacyclo[17.15.1.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(35),2(17),4(16),5,7,9,11,14,18,21,23,25,28(33),29,31-pentadecaene
CID 167612760
1,30-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23(35),24,26,29(34),30,32-pentadecaene;1,30-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.010,15.027,35.029,34]pentatriaconta-2,4(19),6(18),7,10,12,14,16,20,23(35),24,26,29(34),30,32-pentadecaene;1,31-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.010,15.027,35.029,34]pentatriaconta-2,4(19),6(18),7,10,12,14,16,20,23(35),24,26,29(34),30,32-pentadecaene;1,32-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.010,15.027,35.029,34]pentatriaconta-2,4(19),6(18),7,10,12,14,16,20,23,25,27(35),29(34),30,32-pentadecaene;1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.08,13.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),8,10,12,16,20,23,25,27(35),29(34),30,32-pentadecaene;1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.010,15.027,35.029,34]pentatriaconta-2,4(19),6(18),7,10,12,14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 167555788

Frequently Asked Questions

What is the IUPAC name of 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene?
The IUPAC name of 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene (CID 167644188) is 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene.
What is the SMILES notation for 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene?
The canonical SMILES for 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene is c1ccc2c(c1)Cc1ccc3c(c1-2)Cc1ccc2c(c1-3)Cc1cccc3c1N2c1ccncc1C3.
What is the InChIKey of 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene?
The InChIKey is RNDYYZIWAMRVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2/c1-2-7-25-19(4-1)14-20-8-10-26-27(31(20)25)16-21-9-11-30-28(32(21)26)17-23-6-3-5-22-15-24-18-34-13-12-29(24)35(30)33(22)23/h1-13,18H,14-17H2.
What are the key properties of 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene?
1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene has a molecular weight of 446.55 g/mol, XLogP of 7.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,31-diazanonacyclo[21.11.1.02,21.05,20.07,19.08,16.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),7(19),8(16),9,11,13,17,23,25,27(35),29(34),30,32-pentadecaene is sourced from PubChem (CID 167644188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).