19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium

C84H54N12O+4 — CID 157200508

IUPAC19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium
SMILES[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(ccc3c2oc2ccccc23)C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(cccc2-c2ccccc2)C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2cc(-c3ccccc3)ccc2C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C21H12N3O.3C21H14N3/c1-22-15-7-9-18-14(10-15)12-23-11-13-6-8-17-16-4-2-3-5-19(16)25-21(17)20(13)24(18)23;1-22-18-10-11-20-17(12-18)14-23-13-16-8-5-9-19(21(16)24(20)23)15-6-3-2-4-7-15;1-22-19-8-10-21-18(12-19)14-23-13-17-11-16(7-9-20(17)24(21)23)15-5-3-2-4-6-15;1-22-19-9-10-20-18(11-19)14-23-13-17-8-7-16(12-21(17)24(20)23)15-5-3-2-4-6-15/h2-10,12H,11H2;3*2-12,14H,13H2/q4*+1
InChIKeyNQYCWLMTULZGJA-UHFFFAOYSA-N
MW1247.44 g/mol
LogP18.22
Rot. Bonds3

About 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium

19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium (PubChem CID 157200508) has the molecular formula C84H54N12O+4 and a molecular weight of 1247.44 g/mol. Its IUPAC name is 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium.

Molecular Properties

Compound Name19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium
PubChem CID157200508
Molecular FormulaC84H54N12O+4
Molecular Weight1247.44 g/mol
Exact Mass1246.45
IUPAC Name19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium
SMILES[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(ccc3c2oc2ccccc23)C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(cccc2-c2ccccc2)C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2cc(-c3ccccc3)ccc2C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C21H12N3O.3C21H14N3/c1-22-15-7-9-18-14(10-15)12-23-11-13-6-8-17-16-4-2-3-5-19(16)25-21(17)20(13)24(18)23;1-22-18-10-11-20-17(12-18)14-23-13-16-8-5-9-19(21(16)24(20)23)15-6-3-2-4-7-15;1-22-19-8-10-21-18(12-19)14-23-13-17-11-16(7-9-20(17)24(21)23)15-5-3-2-4-6-15;1-22-19-9-10-20-18(11-19)14-23-13-17-8-7-16(12-21(17)24(20)23)15-5-3-2-4-6-15/h2-10,12H,11H2;3*2-12,14H,13H2/q4*+1
InChIKeyNQYCWLMTULZGJA-UHFFFAOYSA-N
XLogP18.22
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.44
LogP ≤ 518.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium with MolForge

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Related Compounds

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CID 59358347
2-Dibenzofuran-4-yl-10-(4-phenylphenyl)pyrazolo[4,3-a]carbazole
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CID 118546138
21-[3-[9-(8-Phenyldibenzofuran-4-yl)carbazol-3-yl]-5-[9-(1-phenylindol-5-yl)carbazol-3-yl]phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 122472145
13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506836
13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(4-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506837
13-N,28-N-bis[3-methyl-6-(2-methylphenyl)dibenzofuran-4-yl]-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506869
13-N,28-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506870
13-N,28-N-bis(3-methyldibenzofuran-4-yl)-13-N,28-N-bis(2-methylphenyl)-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(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506890
13-N,28-N-bis(3-methyldibenzofuran-4-yl)-13-N,28-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(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506892

Frequently Asked Questions

What is the IUPAC name of 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium?
The IUPAC name of 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium (CID 157200508) is 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium.
What is the SMILES notation for 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium?
The canonical SMILES for 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium is [C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(ccc3c2oc2ccccc23)C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2c(cccc2-c2ccccc2)C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2cc(-c3ccccc3)ccc2C1.[C-]#[N+]c1ccc2c(c1)c[n+]1n2-c2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium?
The InChIKey is NQYCWLMTULZGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N3O.3C21H14N3/c1-22-15-7-9-18-14(10-15)12-23-11-13-6-8-17-16-4-2-3-5-19(16)25-21(17)20(13)24(18)23;1-22-18-10-11-20-17(12-18)14-23-13-16-8-5-9-19(21(16)24(20)23)15-6-3-2-4-7-15;1-22-19-8-10-21-18(12-19)14-23-13-17-11-16(7-9-20(17)24(21)23)15-5-3-2-4-6-15;1-22-19-9-10-20-18(11-19)14-23-13-17-8-7-16(12-21(17)24(20)23)15-5-3-2-4-6-15/h2-10,12H,11H2;3*2-12,14H,13H2/q4*+1.
What are the key properties of 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium?
19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium has a molecular weight of 1247.44 g/mol, XLogP of 18.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-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(22),18,20-decaene;2-isocyano-6-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-7-phenyl-10H-indazolo[1,2-a]indazol-11-ium;2-isocyano-8-phenyl-10H-indazolo[1,2-a]indazol-11-ium is sourced from PubChem (CID 157200508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).