16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C30H13BN4O3 — CID 153294547

IUPAC16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILES[C-]#[N+]c1ccc(-c2cc(-c3cccc([N+]#[C-])c3)c3c4c2Oc2cncc5c2B4c2c(cncc2O3)O5)cc1
InChIInChI=1S/C30H13BN4O3/c1-32-18-8-6-16(7-9-18)20-11-21(17-4-3-5-19(10-17)33-2)30-28-29(20)37-24-14-34-12-22-26(24)31(28)27-23(36-22)13-35-15-25(27)38-30/h3-15H
InChIKeyHSWCPSKKLDBZMK-UHFFFAOYSA-N
MW488.27 g/mol
LogP5.75
Rot. Bonds2

About 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 153294547) has the molecular formula C30H13BN4O3 and a molecular weight of 488.27 g/mol. Its IUPAC name is 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID153294547
Molecular FormulaC30H13BN4O3
Molecular Weight488.27 g/mol
Exact Mass488.11
IUPAC Name16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILES[C-]#[N+]c1ccc(-c2cc(-c3cccc([N+]#[C-])c3)c3c4c2Oc2cncc5c2B4c2c(cncc2O3)O5)cc1
InChIInChI=1S/C30H13BN4O3/c1-32-18-8-6-16(7-9-18)20-11-21(17-4-3-5-19(10-17)33-2)30-28-29(20)37-24-14-34-12-22-26(24)31(28)27-23(36-22)13-35-15-25(27)38-30/h3-15H
InChIKeyHSWCPSKKLDBZMK-UHFFFAOYSA-N
XLogP5.75
TPSA62.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.27
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 145373626
2-(3-isocyanophenyl)-3-phenylpyridine
CID 168821758
2-[3-[8-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[8-[4-(4-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[8-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165006967
4-(2-methylphenyl)-10,12,18-triphenyl-8,14-dioxa-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 123477142
2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 140947310
3-[3-(3,5-dipyridin-3-ylphenyl)-5-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
CID 171761299
3-(4,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-10-yl)-5-methylpyridine
CID 144879324
3-[4-[6-(4-isocyanophenyl)dibenzofuran-4-yl]phenyl]pyridine
CID 171760936
N,N-diphenyl-4-(10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl)aniline
CID 155654550
9-N,9-N,21-N,21-N,14,16-hexakis-phenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
CID 148770721
8,14,22-trioxa-5-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14,22-trioxa-4,6-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;bis(8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);8,14,22-trioxa-4,6,10,12,16-pentaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 159884129
4,12-bis(2-methylphenyl)-10,18-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 123456393

Frequently Asked Questions

What is the IUPAC name of 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 153294547) is 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is [C-]#[N+]c1ccc(-c2cc(-c3cccc([N+]#[C-])c3)c3c4c2Oc2cncc5c2B4c2c(cncc2O3)O5)cc1.
What is the InChIKey of 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is HSWCPSKKLDBZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H13BN4O3/c1-32-18-8-6-16(7-9-18)20-11-21(17-4-3-5-19(10-17)33-2)30-28-29(20)37-24-14-34-12-22-26(24)31(28)27-23(36-22)13-35-15-25(27)38-30/h3-15H.
What are the key properties of 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 488.27 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-isocyanophenyl)-18-(4-isocyanophenyl)-8,14,22-trioxa-5,11-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 153294547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).