30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine

C62H48BN3O2 — CID 174141568

About 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine

30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine (PubChem CID 174141568) has the molecular formula C62H48BN3O2 and a molecular weight of 877.90 g/mol. Its IUPAC name is 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine.

Molecular Properties

• Compound Name: 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine
• PubChem CID: 174141568
• Molecular Formula: C62H48BN3O2
• Molecular Weight: 877.90 g/mol
• Exact Mass: 877.38
• IUPAC Name: 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine
• SMILES: CCCCc1ccc(N(c2ccccc2)c2ccc3c(c2)B2c4c(cc5oc6ccccc6c5c4-c4cc(CCCC)cc5c6ccccc6n2c45)N3c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C62H48BN3O2/c1-3-5-17-39-29-31-42(32-30-39)64(41-19-8-7-9-20-41)43-33-34-52-50(37-43)63-60-54(65(52)53-26-16-24-46-45-22-11-14-27-55(45)68-62(46)53)38-57-58(47-23-12-15-28-56(47)67-57)59(60)49-36-40(18-6-4-2)35-48-44-21-10-13-25-51(44)66(63)61(48)49/h7-16,19-38H,3-6,17-18H2,1-2H3
• InChIKey: PZYCCYKPMDVMLL-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.90
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine?

The IUPAC name of 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine (CID 174141568) is 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine.

What is the SMILES notation for 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine?

The canonical SMILES for 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine is CCCCc1ccc(N(c2ccccc2)c2ccc3c(c2)B2c4c(cc5oc6ccccc6c5c4-c4cc(CCCC)cc5c6ccccc6n2c45)N3c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine?

The InChIKey is PZYCCYKPMDVMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48BN3O2/c1-3-5-17-39-29-31-42(32-30-39)64(41-19-8-7-9-20-41)43-33-34-52-50(37-43)63-60-54(65(52)53-26-16-24-46-45-22-11-14-27-55(45)68-62(46)53)38-57-58(47-23-12-15-28-56(47)67-57)59(60)49-36-40(18-6-4-2)35-48-44-21-10-13-25-51(44)66(63)61(48)49/h7-16,19-38H,3-6,17-18H2,1-2H3.

What are the key properties of 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine?

30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine has a molecular weight of 877.90 g/mol, XLogP of 16.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 30-butyl-N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3,5,7,11,14(19),15,17,22,24,26,28(34),29,31-pentadecaen-17-amine is sourced from PubChem (CID 174141568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).