bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene

C30H30N2O8P2 — CID 71567984

IUPACbis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.O=P([O-])(O)O.O=P([O-])(O)O
InChIInChI=1S/C30H26N2.2H3O4P/c1-19-20(2)24-14-18-32-16-12-22-8-4-6-10-26(22)30(32)28(24)27-23(19)13-17-31-15-11-21-7-3-5-9-25(21)29(27)31;2*1-5(2,3)4/h3-12,15-16H,13-14,17-18H2,1-2H3;2*(H3,1,2,3,4)/q+2;;/p-2
InChIKeyLPBSKJXDEQEQBO-UHFFFAOYSA-L
MW608.52 g/mol
LogP2.51
Rot. Bonds

About bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene

bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene (PubChem CID 71567984) has the molecular formula C30H30N2O8P2 and a molecular weight of 608.52 g/mol. Its IUPAC name is bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene.

Molecular Properties

Compound Namebis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
PubChem CID71567984
Molecular FormulaC30H30N2O8P2
Molecular Weight608.52 g/mol
Exact Mass608.15
IUPAC Namebis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.O=P([O-])(O)O.O=P([O-])(O)O
InChIInChI=1S/C30H26N2.2H3O4P/c1-19-20(2)24-14-18-32-16-12-22-8-4-6-10-26(22)30(32)28(24)27-23(19)13-17-31-15-11-21-7-3-5-9-25(21)29(27)31;2*1-5(2,3)4/h3-12,15-16H,13-14,17-18H2,1-2H3;2*(H3,1,2,3,4)/q+2;;/p-2
InChIKeyLPBSKJXDEQEQBO-UHFFFAOYSA-L
XLogP2.51
TPSA168.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.52
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,12,13-trimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene diiodide
CID 139185710
5-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
CID 126738773
4-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
CID 118539887
7-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
CID 126738857
7-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene
CID 126738855
5-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
CID 126738819
2-ethyl-1-(4-methyl-2-pyridinyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
CID 144669311
5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
CID 123265167
9,10,12-trifluoro-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58975638
5,12,13,20-tetramethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene
CID 118545760
(1-methylnaphthalen-2-yl)phosphonic acid
CID 140517432
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139740482

Frequently Asked Questions

What is the IUPAC name of bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene?
The IUPAC name of bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene (CID 71567984) is bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene.
What is the SMILES notation for bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene?
The canonical SMILES for bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene is Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1c3ccccc3cc[n+]1CC2.O=P([O-])(O)O.O=P([O-])(O)O.
What is the InChIKey of bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene?
The InChIKey is LPBSKJXDEQEQBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H26N2.2H3O4P/c1-19-20(2)24-14-18-32-16-12-22-8-4-6-10-26(22)30(32)28(24)27-23(19)13-17-31-15-11-21-7-3-5-9-25(21)29(27)31;2*1-5(2,3)4/h3-12,15-16H,13-14,17-18H2,1-2H3;2*(H3,1,2,3,4)/q+2;;/p-2.
What are the key properties of bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene?
bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene has a molecular weight of 608.52 g/mol, XLogP of 2.51, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dihydrogen phosphate);16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene is sourced from PubChem (CID 71567984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).