4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile

C22H12BN5O2 — CID 164931693

IUPAC4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile
SMILESN#Cc1nc(N)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1
InChIInChI=1S/C22H12BN5O2/c24-11-19-26-21(28-22(25)27-19)12-9-17-20-18(10-12)30-16-8-4-2-6-14(16)23(20)13-5-1-3-7-15(13)29-17/h1-10H,(H2,25,26,27,28)
InChIKeyAPVCLIGVVUOVHL-UHFFFAOYSA-N
MW389.18 g/mol
LogP1.72
Rot. Bonds1

About 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile

4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile (PubChem CID 164931693) has the molecular formula C22H12BN5O2 and a molecular weight of 389.18 g/mol. Its IUPAC name is 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile
PubChem CID164931693
Molecular FormulaC22H12BN5O2
Molecular Weight389.18 g/mol
Exact Mass389.11
IUPAC Name4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile
SMILESN#Cc1nc(N)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1
InChIInChI=1S/C22H12BN5O2/c24-11-19-26-21(28-22(25)27-19)12-9-17-20-18(10-12)30-16-8-4-2-6-14(16)23(20)13-5-1-3-7-15(13)29-17/h1-10H,(H2,25,26,27,28)
InChIKeyAPVCLIGVVUOVHL-UHFFFAOYSA-N
XLogP1.72
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile with MolForge

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Related Compounds

2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-4-carbonitrile
CID 164931565
bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);4,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile
CID 167584959
bis(2,6-bis(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrimidine-4-carbonitrile);2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-4-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyanopyrimidine-2-carbonitrile;4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile
CID 167631605
11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 165160530
2-[8-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 159756891
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293280
8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-10-carbonitrile
CID 170517020
2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 153293342
10-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-11-carbonitrile
CID 170517065
2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163888577
[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane
CID 170520535
2-[4-[8-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158315873

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile (CID 164931693) is 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile is N#Cc1nc(N)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1.
What is the InChIKey of 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile?
The InChIKey is APVCLIGVVUOVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BN5O2/c24-11-19-26-21(28-22(25)27-19)12-9-17-20-18(10-12)30-16-8-4-2-6-14(16)23(20)13-5-1-3-7-15(13)29-17/h1-10H,(H2,25,26,27,28).
What are the key properties of 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile?
4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile has a molecular weight of 389.18 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 164931693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).