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

C44H36BNO2 — CID 157186875

About 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

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 (PubChem CID 157186875) has the molecular formula C44H36BNO2 and a molecular weight of 621.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157186875
• Molecular Formula: C44H36BNO2
• Molecular Weight: 621.59 g/mol
• Exact Mass: 621.28
• IUPAC Name: 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
• SMILES: CC(C)c1ccc2c(c1)B1c3cc(C(C)C)ccc3Oc3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)cc(c31)O2
• InChI: InChI=1S/C44H36BNO2/c1-27(2)31-15-19-40-38(23-31)45-39-24-32(28(3)4)16-20-41(39)48-43-26-37(25-42(47-40)44(43)45)46(35-17-13-29-9-5-7-11-33(29)21-35)36-18-14-30-10-6-8-12-34(30)22-36/h5-28H,1-4H3
• InChIKey: FZSGDZMRDHTMEN-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.59
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1ccc2c(c1)B1c3cc(C(C)C)ccc3Oc3cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)cc(c31)O2.

What is the InChIKey of 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?

The InChIKey is FZSGDZMRDHTMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36BNO2/c1-27(2)31-15-19-40-38(23-31)45-39-24-32(28(3)4)16-20-41(39)48-43-26-37(25-42(47-40)44(43)45)46(35-17-13-29-9-5-7-11-33(29)21-35)36-18-14-30-10-6-8-12-34(30)22-36/h5-28H,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 621.59 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157186875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).