1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline

C44H35BN2O3 — CID 156629886

IUPAC1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline
SMILESCc1cc(C)c(-c2ccc(-c3ccc4c(c3)B3c5cc(Oc6nccc7ccccc67)ccc5Oc5cc(C(C)C)cc(c53)O4)nc2)c(C)c1
InChIInChI=1S/C44H35BN2O3/c1-25(2)32-21-40-43-41(22-32)50-39-15-12-33(48-44-34-9-7-6-8-29(34)16-17-46-44)23-36(39)45(43)35-20-30(11-14-38(35)49-40)37-13-10-31(24-47-37)42-27(4)18-26(3)19-28(42)5/h6-25H,1-5H3
InChIKeyPTKCKZLACSLSBR-UHFFFAOYSA-N
MW650.59 g/mol
LogP9.53
Rot. Bonds5

About 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline

1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline (PubChem CID 156629886) has the molecular formula C44H35BN2O3 and a molecular weight of 650.59 g/mol. Its IUPAC name is 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline.

Molecular Properties

Compound Name1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline
PubChem CID156629886
Molecular FormulaC44H35BN2O3
Molecular Weight650.59 g/mol
Exact Mass650.27
IUPAC Name1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline
SMILESCc1cc(C)c(-c2ccc(-c3ccc4c(c3)B3c5cc(Oc6nccc7ccccc67)ccc5Oc5cc(C(C)C)cc(c53)O4)nc2)c(C)c1
InChIInChI=1S/C44H35BN2O3/c1-25(2)32-21-40-43-41(22-32)50-39-15-12-33(48-44-34-9-7-6-8-29(34)16-17-46-44)23-36(39)45(43)35-20-30(11-14-38(35)49-40)37-13-10-31(24-47-37)42-27(4)18-26(3)19-28(42)5/h6-25H,1-5H3
InChIKeyPTKCKZLACSLSBR-UHFFFAOYSA-N
XLogP9.53
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline with MolForge

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Related Compounds

3-[18-[4-(3,5-dimethylphenyl)-2-pyridinyl]-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-nonaen-4-yl]isoquinoline
CID 156629927
4-propan-2-yl-2-[18-(4-propan-2-yl-2-pyridinyl)-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-nonaen-4-yl]pyridine
CID 156629705
1-(4-methylphenoxy)isoquinoline
CID 118474551
5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
CID 159067547
1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-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-nonaen-4-yl]isoquinoline
CID 159472866
2-naphthalen-2-yl-5-(10-naphthalen-2-ylanthracen-9-yl)pyridine
CID 121277468
7-[5,17-bis(2,4,6-trimethylphenyl)-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-11-yl]benzo[c]carbazole
CID 163456454
1-(3-tert-butyl-5-methylphenoxy)isoquinoline
CID 153460811
N,N-dinaphthalen-2-yl-4,18-di(propan-2-yl)-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-11-amine
CID 157186875
5-(10-naphthalen-2-ylanthracen-9-yl)-2-[3-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]phenyl]pyridine
CID 174903865
2-(18-phenyl-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-4-yl)pyridine
CID 144879316
17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637107

Frequently Asked Questions

What is the IUPAC name of 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline?
The IUPAC name of 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline (CID 156629886) is 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline.
What is the SMILES notation for 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline?
The canonical SMILES for 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline is Cc1cc(C)c(-c2ccc(-c3ccc4c(c3)B3c5cc(Oc6nccc7ccccc67)ccc5Oc5cc(C(C)C)cc(c53)O4)nc2)c(C)c1.
What is the InChIKey of 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline?
The InChIKey is PTKCKZLACSLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BN2O3/c1-25(2)32-21-40-43-41(22-32)50-39-15-12-33(48-44-34-9-7-6-8-29(34)16-17-46-44)23-36(39)45(43)35-20-30(11-14-38(35)49-40)37-13-10-31(24-47-37)42-27(4)18-26(3)19-28(42)5/h6-25H,1-5H3.
What are the key properties of 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline?
1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline has a molecular weight of 650.59 g/mol, XLogP of 9.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[11-propan-2-yl-18-[5-(2,4,6-trimethylphenyl)-2-pyridinyl]-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-4-yl]oxy]isoquinoline is sourced from PubChem (CID 156629886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).