8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine

C40H26BN5O — CID 156854981

About 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine

8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine (PubChem CID 156854981) has the molecular formula C40H26BN5O and a molecular weight of 603.49 g/mol. Its IUPAC name is 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine.

Molecular Properties

• Compound Name: 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine
• PubChem CID: 156854981
• Molecular Formula: C40H26BN5O
• Molecular Weight: 603.49 g/mol
• Exact Mass: 603.22
• IUPAC Name: 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine
• SMILES: Cc1nn2c3c(cccc13)B1c3c-2cc(N(c2ccccc2)c2ccccc2)cc3-n2nc(C)c3cc4oc5ccccc5c4c1c32
• InChI: InChI=1S/C40H26BN5O/c1-23-28-17-11-18-31-39(28)45(42-23)32-20-27(44(25-12-5-3-6-13-25)26-14-7-4-8-15-26)21-33-37(32)41(31)38-36-29-16-9-10-19-34(29)47-35(36)22-30-24(2)43-46(33)40(30)38/h3-22H,1-2H3
• InChIKey: YLLHPAMCDTZBAX-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 52.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.49
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine?

The IUPAC name of 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine (CID 156854981) is 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine.

What is the SMILES notation for 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine?

The canonical SMILES for 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine is Cc1nn2c3c(cccc13)B1c3c-2cc(N(c2ccccc2)c2ccccc2)cc3-n2nc(C)c3cc4oc5ccccc5c4c1c32.

What is the InChIKey of 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine?

The InChIKey is YLLHPAMCDTZBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26BN5O/c1-23-28-17-11-18-31-39(28)45(42-23)32-20-27(44(25-12-5-3-6-13-25)26-14-7-4-8-15-26)21-33-37(32)41(31)38-36-29-16-9-10-19-34(29)47-35(36)22-30-24(2)43-46(33)40(30)38/h3-22H,1-2H3.

What are the key properties of 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine?

8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine has a molecular weight of 603.49 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,18-dimethyl-N,N-diphenyl-22-oxa-9,10,16,17-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.021,29.023,28.010,32.015,31]dotriaconta-1(30),3(32),4,6,8,11(31),12,14,17,19,21(29),23,25,27-tetradecaen-13-amine is sourced from PubChem (CID 156854981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).