5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine

About 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine

5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine (PubChem CID 144878861) has the molecular formula C53H44BN3O and a molecular weight of 749.77 g/mol. Its IUPAC name is 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine.

Molecular Properties

Compound Name	5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine
PubChem CID	144878861
Molecular Formula	C53H44BN3O
Molecular Weight	749.77 g/mol
Exact Mass	749.36
IUPAC Name	5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine
SMILES	Cc1ccc(N(c2ccc(C)c(C)c2)c2ccc3c(c2)Oc2c(C)ccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1C
InChI	InChI=1S/C53H44BN3O/c1-35-21-24-43(31-38(35)4)56(44-25-22-36(2)39(5)32-44)46-27-29-48-51(34-46)58-53-37(3)23-30-49-52(53)54(48)47-28-26-45(33-50(47)57(49)42-19-13-8-14-20-42)55(40-15-9-6-10-16-40)41-17-11-7-12-18-41/h6-34H,1-5H3
InChIKey	UEYNVAGUFRZUNF-UHFFFAOYSA-N
XLogP	12.57
TPSA	18.95 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.77
LogP ≤ 5	12.57
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 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

The IUPAC name of 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine (CID 144878861) is 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine.

What is the SMILES notation for 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

The canonical SMILES for 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine is Cc1ccc(N(c2ccc(C)c(C)c2)c2ccc3c(c2)Oc2c(C)ccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1C.

What is the InChIKey of 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

The InChIKey is UEYNVAGUFRZUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44BN3O/c1-35-21-24-43(31-38(35)4)56(44-25-22-36(2)39(5)32-44)46-27-29-48-51(34-46)58-53-37(3)23-30-49-52(53)54(48)47-28-26-45(33-50(47)57(49)42-19-13-8-14-20-42)55(40-15-9-6-10-16-40)41-17-11-7-12-18-41/h6-34H,1-5H3.

What are the key properties of 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine has a molecular weight of 749.77 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N-bis(3,4-dimethylphenyl)-10-methyl-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine is sourced from PubChem (CID 144878861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).