[14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone

C39H21Br3N4O3 — CID 166768838

IUPAC[14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone
SMILESO=C(c1ccccc1Br)N1c2cccc3c2N2c4c1cccc4N(C(=O)c1ccccc1Br)c1cccc(c12)N3C(=O)c1ccccc1Br
InChIInChI=1S/C39H21Br3N4O3/c40-25-13-4-1-10-22(25)37(47)43-28-16-7-18-30-34(28)46-35-29(43)17-8-19-31(35)45(39(49)24-12-3-6-15-27(24)42)33-21-9-20-32(36(33)46)44(30)38(48)23-11-2-5-14-26(23)41/h1-21H
InChIKeyAQHNZYUDPCRCQX-UHFFFAOYSA-N
MW833.33 g/mol
LogP11.32
Rot. Bonds3

About [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone

[14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone (PubChem CID 166768838) has the molecular formula C39H21Br3N4O3 and a molecular weight of 833.33 g/mol. Its IUPAC name is [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone.

Molecular Properties

Compound Name[14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone
PubChem CID166768838
Molecular FormulaC39H21Br3N4O3
Molecular Weight833.33 g/mol
Exact Mass829.92
IUPAC Name[14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone
SMILESO=C(c1ccccc1Br)N1c2cccc3c2N2c4c1cccc4N(C(=O)c1ccccc1Br)c1cccc(c12)N3C(=O)c1ccccc1Br
InChIInChI=1S/C39H21Br3N4O3/c40-25-13-4-1-10-22(25)37(47)43-28-16-7-18-30-34(28)46-35-29(43)17-8-19-31(35)45(39(49)24-12-3-6-15-27(24)42)33-21-9-20-32(36(33)46)44(30)38(48)23-11-2-5-14-26(23)41/h1-21H
InChIKeyAQHNZYUDPCRCQX-UHFFFAOYSA-N
XLogP11.32
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.33
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone?
The IUPAC name of [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone (CID 166768838) is [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone.
What is the SMILES notation for [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone?
The canonical SMILES for [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone is O=C(c1ccccc1Br)N1c2cccc3c2N2c4c1cccc4N(C(=O)c1ccccc1Br)c1cccc(c12)N3C(=O)c1ccccc1Br.
What is the InChIKey of [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone?
The InChIKey is AQHNZYUDPCRCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21Br3N4O3/c40-25-13-4-1-10-22(25)37(47)43-28-16-7-18-30-34(28)46-35-29(43)17-8-19-31(35)45(39(49)24-12-3-6-15-27(24)42)33-21-9-20-32(36(33)46)44(30)38(48)23-11-2-5-14-26(23)41/h1-21H.
What are the key properties of [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone?
[14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone has a molecular weight of 833.33 g/mol, XLogP of 11.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone is sourced from PubChem (CID 166768838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).