11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C49H35BN3O+ — CID 177263779

IUPAC11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1ccc2c(oc3ccccc32)c1-c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)c[n+]1C
InChIInChI=1S/C49H35BN3O/c1-32-25-27-38-37-19-9-14-24-46(37)54-49(38)47(32)43-28-26-33(31-51(43)2)34-29-44-48-45(30-34)53(36-17-7-4-8-18-36)42-23-13-11-21-40(42)50(48)39-20-10-12-22-41(39)52(44)35-15-5-3-6-16-35/h3-31H,1-2H3/q+1
InChIKeyQTLNIWYPGOMVKW-UHFFFAOYSA-N
MW692.65 g/mol
LogP10.14
Rot. Bonds4

About 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 177263779) has the molecular formula C49H35BN3O+ and a molecular weight of 692.65 g/mol. Its IUPAC name is 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID177263779
Molecular FormulaC49H35BN3O+
Molecular Weight692.65 g/mol
Exact Mass692.29
IUPAC Name11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1ccc2c(oc3ccccc32)c1-c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)c[n+]1C
InChIInChI=1S/C49H35BN3O/c1-32-25-27-38-37-19-9-14-24-46(37)54-49(38)47(32)43-28-26-33(31-51(43)2)34-29-44-48-45(30-34)53(36-17-7-4-8-18-36)42-23-13-11-21-40(42)50(48)39-20-10-12-22-41(39)52(44)35-15-5-3-6-16-35/h3-31H,1-2H3/q+1
InChIKeyQTLNIWYPGOMVKW-UHFFFAOYSA-N
XLogP10.14
TPSA23.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.65
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 177264185
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-15,21-diphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
CID 176802072
11-dibenzofuran-4-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168727770
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219
N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine
CID 140965998
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174292267
18-tert-butyl-21-phenyl-12,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaene
CID 176600020
4-dibenzofuran-2-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317349
8-methyl-7-(1-methyl-3-phenylimidazol-1-ium-2-yl)-21-phenyl-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene
CID 176802174
11-dibenzofuran-4-yl-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941566
11-tert-butyl-8-naphtho[1,2-b][1]benzofuran-9-yl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 176780050

Frequently Asked Questions

What is the IUPAC name of 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 177263779) is 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1ccc2c(oc3ccccc32)c1-c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)c[n+]1C.
What is the InChIKey of 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is QTLNIWYPGOMVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35BN3O/c1-32-25-27-38-37-19-9-14-24-46(37)54-49(38)47(32)43-28-26-33(31-51(43)2)34-29-44-48-45(30-34)53(36-17-7-4-8-18-36)42-23-13-11-21-40(42)50(48)39-20-10-12-22-41(39)52(44)35-15-5-3-6-16-35/h3-31H,1-2H3/q+1.
What are the key properties of 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 692.65 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 177263779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).