23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine

C47H30BNO2 — CID 147807522

About 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine

23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine (PubChem CID 147807522) has the molecular formula C47H30BNO2 and a molecular weight of 651.57 g/mol. Its IUPAC name is 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine.

Molecular Properties

• Compound Name: 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine
• PubChem CID: 147807522
• Molecular Formula: C47H30BNO2
• Molecular Weight: 651.57 g/mol
• Exact Mass: 651.24
• IUPAC Name: 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine
• SMILES: Cc1cc2c3c(c1)Oc1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc3c4ccccc4c4ccccc4c3cc1O2
• InChI: InChI=1S/C47H30BNO2/c1-29-24-43-47-44(25-29)51-45-28-41(49(30-14-4-2-5-15-30)31-16-6-3-7-17-31)36-22-12-13-23-37(36)46(45)48(47)40-26-38-34-20-10-8-18-32(34)33-19-9-11-21-35(33)39(38)27-42(40)50-43/h2-28H,1H3
• InChIKey: HMSKSBCCGPPNFA-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.57
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine?

The IUPAC name of 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine (CID 147807522) is 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine.

What is the SMILES notation for 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine?

The canonical SMILES for 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine is Cc1cc2c3c(c1)Oc1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc3c4ccccc4c4ccccc4c3cc1O2.

What is the InChIKey of 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine?

The InChIKey is HMSKSBCCGPPNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30BNO2/c1-29-24-43-47-44(25-29)51-45-28-41(49(30-14-4-2-5-15-30)31-16-6-3-7-17-31)36-22-12-13-23-37(36)46(45)48(47)40-26-38-34-20-10-8-18-32(34)33-19-9-11-21-35(33)39(38)27-42(40)50-43/h2-28H,1H3.

What are the key properties of 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine?

23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine has a molecular weight of 651.57 g/mol, XLogP of 10.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-methyl-N,N-diphenyl-20,26-dioxa-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine is sourced from PubChem (CID 147807522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).