2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium

C75H52N14O2+4 — CID 157151930

IUPAC2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium
SMILES[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(C)cc(C)c(C)c2C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(C)ccc(C)c2C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(ccc3c2oc2ncccc23)C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2cc3oc4ncccc4c3cc2C1
InChIInChI=1S/2C20H11N4O.C18H16N3.C17H14N3/c1-21-14-5-7-17-13(9-14)11-23-10-12-4-6-15-16-3-2-8-22-20(16)25-19(15)18(12)24(17)23;1-21-14-4-5-17-12(7-14)10-23-11-13-8-16-15-3-2-6-22-20(15)25-19(16)9-18(13)24(17)23;1-11-7-12(2)18-16(13(11)3)10-20-9-14-8-15(19-4)5-6-17(14)21(18)20;1-11-4-5-12(2)17-15(11)10-19-9-13-8-14(18-3)6-7-16(13)20(17)19/h2-9,11H,10H2;2-10H,11H2;5-9H,10H2,1-3H3;4-9H,10H2,1-2H3/q4*+1
InChIKeyMOSLMXMGURELRC-UHFFFAOYSA-N
MW1181.34 g/mol
LogP15.45
Rot. Bonds

About 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium

2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium (PubChem CID 157151930) has the molecular formula C75H52N14O2+4 and a molecular weight of 1181.34 g/mol. Its IUPAC name is 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium.

Molecular Properties

Compound Name2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium
PubChem CID157151930
Molecular FormulaC75H52N14O2+4
Molecular Weight1181.34 g/mol
Exact Mass1180.44
IUPAC Name2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium
SMILES[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(C)cc(C)c(C)c2C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(C)ccc(C)c2C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(ccc3c2oc2ncccc23)C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2cc3oc4ncccc4c3cc2C1
InChIInChI=1S/2C20H11N4O.C18H16N3.C17H14N3/c1-21-14-5-7-17-13(9-14)11-23-10-12-4-6-15-16-3-2-8-22-20(16)25-19(15)18(12)24(17)23;1-21-14-4-5-17-12(7-14)10-23-11-13-8-16-15-3-2-6-22-20(15)25-19(16)9-18(13)24(17)23;1-11-7-12(2)18-16(13(11)3)10-20-9-14-8-15(19-4)5-6-17(14)21(18)20;1-11-4-5-12(2)17-15(11)10-19-9-13-8-14(18-3)6-7-16(13)20(17)19/h2-9,11H,10H2;2-10H,11H2;5-9H,10H2,1-3H3;4-9H,10H2,1-2H3/q4*+1
InChIKeyMOSLMXMGURELRC-UHFFFAOYSA-N
XLogP15.45
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.34
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium with MolForge

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Related Compounds

3-N',12-N'-bis([1]benzofuro[2,3-b]pyridin-8-yl)-9,9-dimethyl-3-N',12-N'-bis(3-phenylphenyl)spiro[anthracene-10,7'-fluoreno[2,3-b][1]benzofuran]-3',12'-diamine
CID 124101310
9-(1,3-Benzoxazol-6-yl)-20-[12-(1,3-benzoxazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl]-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 130369548
5-N,9-N-bis([1]benzofuro[2,3-b]pyridin-8-yl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzofuran-5,9-diamine
CID 137534426
9-N,15-N-bis([1]benzofuro[2,3-b]pyridin-8-yl)-9-N,15-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 137534427
5-[9-[4-[10-(13-Carbazol-9-yl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)-7-phenylbenzo[c]carbazol-3-yl]-7-phenylbenzo[c]carbazol-10-yl]dibenzofuran-2-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 146892103
3-[6-[3-([1]Benzofuro[3,2-a]carbazol-12-yl)phenyl]phenanthridin-3-yl]-12-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 154952201
24-N-dibenzofuran-3-yl-9-N-[7-[3-[dibenzofuran-4-yl-[24-(N-dibenzofuran-4-ylanilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-9-yl]amino]phenyl]dibenzofuran-3-yl]-9-N,24-N,3,18-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
CID 155083490
1,4-dimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile;3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 157060413
5,7-Bis(9-phenylcarbazol-3-yl)-2-pyridin-3-yl-1,3-benzoxazole;2-[3,5-di(carbazol-9-yl)phenyl]-5,7-diphenyl-1,3-benzoxazole;7-(4-naphthalen-1-ylphenyl)-5-(9-phenylcarbazol-3-yl)-2-(3-pyridin-3-ylphenyl)-1,3-benzoxazole;2-phenyl-5-(9-phenylcarbazol-3-yl)-7-(5-phenylpyrido[4,3-b]indol-8-yl)-1,3-benzoxazole
CID 157104878
16-isocyano-10-oxa-14-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,15,17,19,21-decaene-19-carbonitrile;21-isocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene-18-carbonitrile;4-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;6-isocyano-2-phenyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 157114115
CID 157139181
CID 157139181
3,4-diisocyano-10H-indazolo[1,2-a]indazol-11-ium;3-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium-1-carbonitrile;17-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15,17,19,21-decaene-19-carbonitrile;20-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,21-decaene-18-carbonitrile;7-isocyano-1,2,4-trimethyl-12H-indazolo[1,2-a]indazol-11-ium-9-carbonitrile
CID 157192313

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium?
The IUPAC name of 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium (CID 157151930) is 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium.
What is the SMILES notation for 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium?
The canonical SMILES for 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium is [C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(C)cc(C)c(C)c2C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(C)ccc(C)c2C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(ccc3c2oc2ncccc23)C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2cc3oc4ncccc4c3cc2C1.
What is the InChIKey of 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium?
The InChIKey is MOSLMXMGURELRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H11N4O.C18H16N3.C17H14N3/c1-21-14-5-7-17-13(9-14)11-23-10-12-4-6-15-16-3-2-8-22-20(16)25-19(15)18(12)24(17)23;1-21-14-4-5-17-12(7-14)10-23-11-13-8-16-15-3-2-6-22-20(15)25-19(16)9-18(13)24(17)23;1-11-7-12(2)18-16(13(11)3)10-20-9-14-8-15(19-4)5-6-17(14)21(18)20;1-11-4-5-12(2)17-15(11)10-19-9-13-8-14(18-3)6-7-16(13)20(17)19/h2-9,11H,10H2;2-10H,11H2;5-9H,10H2,1-3H3;4-9H,10H2,1-2H3/q4*+1.
What are the key properties of 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium?
2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium has a molecular weight of 1181.34 g/mol, XLogP of 15.45, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-6,9-dimethyl-10H-indazolo[1,2-a]indazol-11-ium;18-isocyano-10-oxa-8,14-diaza-22-azoniahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4(9),5,7,12,15(20),16,18,21-decaene;19-isocyano-3-oxa-5,23-diaza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,15,17(22),18,20-decaene;2-isocyano-6,8,9-trimethyl-10H-indazolo[1,2-a]indazol-11-ium is sourced from PubChem (CID 157151930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).