acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)

C50H39N15P2 — CID 139052208

IUPACacetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)
SMILESCC#N.c1ccc2c(c1)nc1n2P2n3c(nc4ccccc43)CN(C1)Cc1nc3ccccc3n12.c1ccc2c(c1)nc1n2P2n3c(nc4ccccc43)CN(C1)Cc1nc3ccccc3n12
InChIInChI=1S/2C24H18N7P.C2H3N/c2*1-4-10-19-16(7-1)25-22-13-28-14-23-26-17-8-2-5-11-20(17)30(23)32(29(19)22)31-21-12-6-3-9-18(21)27-24(31)15-28;1-2-3/h2*1-12H,13-15H2;1H3
InChIKeySQNOUUCLHCINKB-UHFFFAOYSA-N
MW911.92 g/mol
LogP10.00
Rot. Bonds

About acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)

acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene) (PubChem CID 139052208) has the molecular formula C50H39N15P2 and a molecular weight of 911.92 g/mol. Its IUPAC name is acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene).

Molecular Properties

Compound Nameacetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)
PubChem CID139052208
Molecular FormulaC50H39N15P2
Molecular Weight911.92 g/mol
Exact Mass911.30
IUPAC Nameacetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)
SMILESCC#N.c1ccc2c(c1)nc1n2P2n3c(nc4ccccc43)CN(C1)Cc1nc3ccccc3n12.c1ccc2c(c1)nc1n2P2n3c(nc4ccccc43)CN(C1)Cc1nc3ccccc3n12
InChIInChI=1S/2C24H18N7P.C2H3N/c2*1-4-10-19-16(7-1)25-22-13-28-14-23-26-17-8-2-5-11-20(17)30(23)32(29(19)22)31-21-12-6-3-9-18(21)27-24(31)15-28;1-2-3/h2*1-12H,13-15H2;1H3
InChIKeySQNOUUCLHCINKB-UHFFFAOYSA-N
XLogP10.00
TPSA137.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.92
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene) with MolForge

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Related Compounds

Benzimidazolium, tris(1-dodecyl-3-methyl-2-phenyl-, ferricyanide
CID 81692
N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 335358
1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine
CID 402477
N,N,N',N'-tetrakis[(1-methylbenzimidazol-2-yl)methyl]ethane-1,2-diamine
CID 335973
CID 139052210
CID 139052210
Acetonitrile;(9,15,30-triethyl-1-fluoro-9,12,15,30-tetraza-2,22,23-triazonia-1-germanuidaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-2(10),3,5,7,14(22),16,18,20,23(31),24,26,28-dodecaen-1-yl) trifluoromethanesulfonate;bis(trifluoromethanesulfonate)
CID 139188548
N~1~,N~1~,N~3~,N~3~-Tetrakis[(1H-benzimidazol-2-yl)methyl]propane-1,3-diamine
CID 71414442
N~1~,N~1~,N~4~,N~4~-Tetrakis[(1H-benzimidazol-2-yl)methyl]butane-1,4-diamine
CID 71416187
cerium;bis(1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine);tris(trifluoromethanesulfonate)
CID 162291421
(3-{[Bis-(1-methyl-1h-benzoimidazol-2-ylmethyl)-amino]-methyl}-benzyl)-bis-(1-methyl-1h-benzoimidazol-2-ylmethyl)-amine
CID 12979477
N,N,N',N'-tetrakis[(2-benzimidazolyl)methyl]-1,2-cyclohexanediamine
CID 14407947
N-[[3-[[bis[2-(1-methylbenzimidazol-2-yl)ethyl]amino]methyl]phenyl]methyl]-2-(1-methylbenzimidazol-2-yl)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]ethanamine
CID 14980112

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)?
The IUPAC name of acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene) (CID 139052208) is acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene).
What is the SMILES notation for acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)?
The canonical SMILES for acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene) is CC#N.c1ccc2c(c1)nc1n2P2n3c(nc4ccccc43)CN(C1)Cc1nc3ccccc3n12.c1ccc2c(c1)nc1n2P2n3c(nc4ccccc43)CN(C1)Cc1nc3ccccc3n12.
What is the InChIKey of acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)?
The InChIKey is SQNOUUCLHCINKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18N7P.C2H3N/c2*1-4-10-19-16(7-1)25-22-13-28-14-23-26-17-8-2-5-11-20(17)30(23)32(29(19)22)31-21-12-6-3-9-18(21)27-24(31)15-28;1-2-3/h2*1-12H,13-15H2;1H3.
What are the key properties of acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene)?
acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene) has a molecular weight of 911.92 g/mol, XLogP of 10.00, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(2,9,12,15,22,23,30-heptaza-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene) is sourced from PubChem (CID 139052208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).