4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine

C44H33BN2O2 — CID 158449491

About 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine

4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine (PubChem CID 158449491) has the molecular formula C44H33BN2O2 and a molecular weight of 632.57 g/mol. Its IUPAC name is 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine.

Molecular Properties

• Compound Name: 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine
• PubChem CID: 158449491
• Molecular Formula: C44H33BN2O2
• Molecular Weight: 632.57 g/mol
• Exact Mass: 632.26
• IUPAC Name: 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine
• SMILES: Cc1ccc2c(c1)B1c3cc(C)ccc3Oc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c(c31)O2
• InChI: InChI=1S/C44H33BN2O2/c1-30-23-25-40-36(27-30)45-37-28-31(2)24-26-41(37)49-44-39(47(34-19-11-5-12-20-34)35-21-13-6-14-22-35)29-38(43(48-40)42(44)45)46(32-15-7-3-8-16-32)33-17-9-4-10-18-33/h3-29H,1-2H3
• InChIKey: MWLYHDDTPFKCKO-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine?

The IUPAC name of 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine (CID 158449491) is 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine.

What is the SMILES notation for 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine?

The canonical SMILES for 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine is Cc1ccc2c(c1)B1c3cc(C)ccc3Oc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c(c31)O2.

What is the InChIKey of 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine?

The InChIKey is MWLYHDDTPFKCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33BN2O2/c1-30-23-25-40-36(27-30)45-37-28-31(2)24-26-41(37)49-44-39(47(34-19-11-5-12-20-34)35-21-13-6-14-22-35)29-38(43(48-40)42(44)45)46(32-15-7-3-8-16-32)33-17-9-4-10-18-33/h3-29H,1-2H3.

What are the key properties of 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine?

4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine has a molecular weight of 632.57 g/mol, XLogP of 9.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dimethyl-10-N,10-N,12-N,12-N-tetraphenyl-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-10,12-diamine is sourced from PubChem (CID 158449491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).