21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine

C44H28BNO2 — CID 153312258

About 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine

21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine (PubChem CID 153312258) has the molecular formula C44H28BNO2 and a molecular weight of 613.53 g/mol. Its IUPAC name is 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine.

Molecular Properties

• Compound Name: 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine
• PubChem CID: 153312258
• Molecular Formula: C44H28BNO2
• Molecular Weight: 613.53 g/mol
• Exact Mass: 613.22
• IUPAC Name: 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)B2c4ccc(-c5ccc6ccccc6c5)cc4Oc4cccc(c42)O3)cc1
• InChI: InChI=1S/C44H28BNO2/c1-3-14-33(15-4-1)46(34-16-5-2-6-17-34)38-28-42-43(36-19-10-9-18-35(36)38)45-37-25-24-32(31-23-22-29-12-7-8-13-30(29)26-31)27-41(37)47-39-20-11-21-40(48-42)44(39)45/h1-28H
• InChIKey: LXNZOEHEXHHJPR-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	9.86
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 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine?

The IUPAC name of 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine (CID 153312258) is 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine.

What is the SMILES notation for 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine?

The canonical SMILES for 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine is c1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)B2c4ccc(-c5ccc6ccccc6c5)cc4Oc4cccc(c42)O3)cc1.

What is the InChIKey of 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine?

The InChIKey is LXNZOEHEXHHJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BNO2/c1-3-14-33(15-4-1)46(34-16-5-2-6-17-34)38-28-42-43(36-19-10-9-18-35(36)38)45-37-25-24-32(31-23-22-29-12-7-8-13-30(29)26-31)27-41(37)47-39-20-11-21-40(48-42)44(39)45/h1-28H.

What are the key properties of 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine?

21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine has a molecular weight of 613.53 g/mol, XLogP of 9.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-naphthalen-2-yl-N,N-diphenyl-12,18-dioxa-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine is sourced from PubChem (CID 153312258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).