N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine

C48H30BN3O — CID 177260349

About N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine

N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine (PubChem CID 177260349) has the molecular formula C48H30BN3O and a molecular weight of 675.60 g/mol. Its IUPAC name is N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine.

Molecular Properties

• Compound Name: N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine
• PubChem CID: 177260349
• Molecular Formula: C48H30BN3O
• Molecular Weight: 675.60 g/mol
• Exact Mass: 675.25
• IUPAC Name: N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccc6oc7ccccc7c6c5c5cccc(c52)B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C48H30BN3O/c1-4-15-31(16-5-1)50(32-17-6-2-7-18-32)34-29-41-47-42(30-34)52-40-27-28-44-46(35-21-10-13-26-43(35)53-44)45(40)36-22-14-24-38(48(36)52)49(47)37-23-11-12-25-39(37)51(41)33-19-8-3-9-20-33/h1-30H
• InChIKey: FRFDJEDZYNDGCI-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.60
LogP ≤ 5	10.77
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 N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine?

The IUPAC name of N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine (CID 177260349) is N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine.

What is the SMILES notation for N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine?

The canonical SMILES for N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccc6oc7ccccc7c6c5c5cccc(c52)B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine?

The InChIKey is FRFDJEDZYNDGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BN3O/c1-4-15-31(16-5-1)50(32-17-6-2-7-18-32)34-29-41-47-42(30-34)52-40-27-28-44-46(35-21-10-13-26-43(35)53-44)45(40)36-22-14-24-38(48(36)52)49(47)37-23-11-12-25-39(37)51(41)33-19-8-3-9-20-33/h1-30H.

What are the key properties of N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine?

N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine has a molecular weight of 675.60 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,27-triphenyl-6-oxa-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.05,13.07,12.015,33.021,26.032,34]tetratriaconta-2(14),3,5(13),7,9,11,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine is sourced from PubChem (CID 177260349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).