2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

C48H28Br2N4 — CID 136688369

About 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (PubChem CID 136688369) has the molecular formula C48H28Br2N4 and a molecular weight of 820.59 g/mol. Its IUPAC name is 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
• PubChem CID: 136688369
• Molecular Formula: C48H28Br2N4
• Molecular Weight: 820.59 g/mol
• Exact Mass: 818.07
• IUPAC Name: 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
• SMILES: Brc1ccc(-c2c3nc(cc4[nH]c(c(-c5ccc(Br)cc5)c5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
• InChI: InChI=1S/C48H28Br2N4/c49-29-21-17-27(18-22-29)43-45-35-13-5-1-9-31(35)39(51-45)25-40-32-10-2-6-14-36(32)47(52-40)44(28-19-23-30(50)24-20-28)48-38-16-8-4-12-34(38)42(54-48)26-41-33-11-3-7-15-37(33)46(43)53-41/h1-26,51,54H/b39-25-,40-25-,41-26-,42-26-,45-43-,46-43-,47-44-,48-44-
• InChIKey: ACVXCTPBXCMQEF-ORZXVIFKSA-N
• XLogP: 14.15
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.59
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

The IUPAC name of 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (CID 136688369) is 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

What is the SMILES notation for 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

The canonical SMILES for 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is Brc1ccc(-c2c3nc(cc4[nH]c(c(-c5ccc(Br)cc5)c5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.

What is the InChIKey of 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

The InChIKey is ACVXCTPBXCMQEF-ORZXVIFKSA-N. The full InChI is InChI=1S/C48H28Br2N4/c49-29-21-17-27(18-22-29)43-45-35-13-5-1-9-31(35)39(51-45)25-40-32-10-2-6-14-36(32)47(52-40)44(28-19-23-30(50)24-20-28)48-38-16-8-4-12-34(38)42(54-48)26-41-33-11-3-7-15-37(33)46(43)53-41/h1-26,51,54H/b39-25-,40-25-,41-26-,42-26-,45-43-,46-43-,47-44-,48-44-.

What are the key properties of 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?

2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene has a molecular weight of 820.59 g/mol, XLogP of 14.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,20-bis(4-bromophenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is sourced from PubChem (CID 136688369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).