14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene

C38H23N5 — CID 142397379

IUPAC14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene
SMILESc1ccc2c(c1)Cc1cccc3nc(N4c5ccccc5-c5ccccc5-n5c4nc4c6ccccc6ccc45)nc-2c13
InChIInChI=1S/C38H23N5/c1-3-13-26-23(10-1)20-21-33-35(26)41-38-42(33)31-18-7-5-15-28(31)29-16-6-8-19-32(29)43(38)37-39-30-17-9-12-25-22-24-11-2-4-14-27(24)36(40-37)34(25)30/h1-21H,22H2
InChIKeyMTIKOKVZBXTXQE-UHFFFAOYSA-N
MW549.64 g/mol
LogP9.14
Rot. Bonds1

About 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene

14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene (PubChem CID 142397379) has the molecular formula C38H23N5 and a molecular weight of 549.64 g/mol. Its IUPAC name is 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene.

Molecular Properties

Compound Name14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene
PubChem CID142397379
Molecular FormulaC38H23N5
Molecular Weight549.64 g/mol
Exact Mass549.20
IUPAC Name14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene
SMILESc1ccc2c(c1)Cc1cccc3nc(N4c5ccccc5-c5ccccc5-n5c4nc4c6ccccc6ccc45)nc-2c13
InChIInChI=1S/C38H23N5/c1-3-13-26-23(10-1)20-21-33-35(26)41-38-42(33)31-18-7-5-15-28(31)29-16-6-8-19-32(29)43(38)37-39-30-17-9-12-25-22-24-11-2-4-14-27(24)36(40-37)34(25)30/h1-21H,22H2
InChIKeyMTIKOKVZBXTXQE-UHFFFAOYSA-N
XLogP9.14
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene with MolForge

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Related Compounds

14-fluoranthen-3-yl-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene
CID 146390498
15-(8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146390274
15-benzo[a]carbazol-11-yl-8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297165
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,18,20-triazaheptacyclo[17.11.0.02,11.03,8.012,17.021,30.022,27]triaconta-2(11),3,5,7,9,12,14,16,19,21(30),22,24,26,28-tetradecaene
CID 146390402
15-(8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaen-17-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 153452914
8-[4-(9-phenylcarbazol-4-yl)quinazolin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214108
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.019,24]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;11-(4-phenylquinazolin-2-yl)-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene
CID 158730561
4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146390265
11-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaene;14-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene;17-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,15,17-triazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene;14-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 162037057
3-naphthalen-2-yl-24-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 149094505
14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 146390335
12-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-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
CID 131999015

Frequently Asked Questions

What is the IUPAC name of 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene?
The IUPAC name of 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene (CID 142397379) is 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene.
What is the SMILES notation for 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene?
The canonical SMILES for 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene is c1ccc2c(c1)Cc1cccc3nc(N4c5ccccc5-c5ccccc5-n5c4nc4c6ccccc6ccc45)nc-2c13.
What is the InChIKey of 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene?
The InChIKey is MTIKOKVZBXTXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N5/c1-3-13-26-23(10-1)20-21-33-35(26)41-38-42(33)31-18-7-5-15-28(31)29-16-6-8-19-32(29)43(38)37-39-30-17-9-12-25-22-24-11-2-4-14-27(24)36(40-37)34(25)30/h1-21H,22H2.
What are the key properties of 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene?
14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene has a molecular weight of 549.64 g/mol, XLogP of 9.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(7H-benzo[e]perimidin-2-yl)-1,14,16-triazahexacyclo[13.11.0.02,7.08,13.017,26.018,23]hexacosa-2,4,6,8,10,12,15,17(26),18,20,22,24-dodecaene is sourced from PubChem (CID 142397379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).