38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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

C58H32N8 — CID 139601557

IUPAC38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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
SMILESc1ccc2c(c1)-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)n2-c1cccc2cc3ccc4cc5cc6ccccc6cc5cc4c3cc12
InChIInChI=1S/C58H32N8/c1-2-13-33-27-38-30-47-36(29-37(38)26-32(33)12-1)25-24-35-28-34-14-11-23-50(49(34)31-48(35)47)66-57-45-21-9-10-22-46(45)58(66)65-56-44-20-8-6-18-42(44)54(63-56)61-52-40-16-4-3-15-39(40)51(59-52)60-53-41-17-5-7-19-43(41)55(62-53)64-57/h1-31H,(H,59,60,61,62,63,64,65)
InChIKeyBOVNVUWLPFTCEX-UHFFFAOYSA-N
MW840.95 g/mol
LogP14.10
Rot. Bonds1

About 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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

38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 139601557) has the molecular formula C58H32N8 and a molecular weight of 840.95 g/mol. Its IUPAC name is 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 Name38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 CID139601557
Molecular FormulaC58H32N8
Molecular Weight840.95 g/mol
Exact Mass840.27
IUPAC Name38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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
SMILESc1ccc2c(c1)-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)n2-c1cccc2cc3ccc4cc5cc6ccccc6cc5cc4c3cc12
InChIInChI=1S/C58H32N8/c1-2-13-33-27-38-30-47-36(29-37(38)26-32(33)12-1)25-24-35-28-34-14-11-23-50(49(34)31-48(35)47)66-57-45-21-9-10-22-46(45)58(66)65-56-44-20-8-6-18-42(44)54(63-56)61-52-40-16-4-3-15-39(40)51(59-52)60-53-41-17-5-7-19-43(41)55(62-53)64-57/h1-31H,(H,59,60,61,62,63,64,65)
InChIKeyBOVNVUWLPFTCEX-UHFFFAOYSA-N
XLogP14.10
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.95
LogP ≤ 514.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 139601557) is 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 c1ccc2c(c1)-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)n2-c1cccc2cc3ccc4cc5cc6ccccc6cc5cc4c3cc12.
What is the InChIKey of 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 BOVNVUWLPFTCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N8/c1-2-13-33-27-38-30-47-36(29-37(38)26-32(33)12-1)25-24-35-28-34-14-11-23-50(49(34)31-48(35)47)66-57-45-21-9-10-22-46(45)58(66)65-56-44-20-8-6-18-42(44)54(63-56)61-52-40-16-4-3-15-39(40)51(59-52)60-53-41-17-5-7-19-43(41)55(62-53)64-57/h1-31H,(H,59,60,61,62,63,64,65).
What are the key properties of 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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?
38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 840.95 g/mol, XLogP of 14.10, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 38-hexaphen-1-yl-2,11,20,29,37,38,39,40-octazanonacyclo[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 139601557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).