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

About 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

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 (PubChem CID 156629927) has the molecular formula C40H27BN2O2 and a molecular weight of 578.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	156629927
Molecular Formula	C40H27BN2O2
Molecular Weight	578.48 g/mol
Exact Mass	578.22
IUPAC Name	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
SMILES	Cc1cc(C)cc(-c2ccnc(-c3ccc4c(c3)B3c5cc(-c6cc7ccccc7cn6)ccc5Oc5cccc(c53)O4)c2)c1
InChI	InChI=1S/C40H27BN2O2/c1-24-16-25(2)18-31(17-24)27-14-15-42-34(22-27)28-10-12-36-32(19-28)41-33-20-29(35-21-26-6-3-4-7-30(26)23-43-35)11-13-37(33)45-39-9-5-8-38(44-36)40(39)41/h3-23H,1-2H3
InChIKey	ICBZQFOPLDHQOO-UHFFFAOYSA-N
XLogP	7.98
TPSA	44.24 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.48
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(C)cc(-c2ccnc(-c3ccc4c(c3)B3c5cc(-c6cc7ccccc7cn6)ccc5Oc5cccc(c53)O4)c2)c1.

What is the InChIKey of 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?

The InChIKey is ICBZQFOPLDHQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27BN2O2/c1-24-16-25(2)18-31(17-24)27-14-15-42-34(22-27)28-10-12-36-32(19-28)41-33-20-29(35-21-26-6-3-4-7-30(26)23-43-35)11-13-37(33)45-39-9-5-8-38(44-36)40(39)41/h3-23H,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 578.48 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156629927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).