9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine

C60H39BN2O2 — CID 153312338

About 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine

9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine (PubChem CID 153312338) has the molecular formula C60H39BN2O2 and a molecular weight of 830.80 g/mol. Its IUPAC name is 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine.

Molecular Properties

• Compound Name: 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
• PubChem CID: 153312338
• Molecular Formula: C60H39BN2O2
• Molecular Weight: 830.80 g/mol
• Exact Mass: 830.31
• IUPAC Name: 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
• SMILES: c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c(c4ccccc24)B2c4c(cccc4O3)Oc3cc(N(c4ccccc4)c4ccc5ccccc5c4)c4ccccc4c32)cc1
• InChI: InChI=1S/C60H39BN2O2/c1-4-20-41(21-5-1)46-27-16-17-32-51(46)63(44-25-8-3-9-26-44)53-39-57-59(50-31-15-13-29-48(50)53)61-58-49-30-14-12-28-47(49)52(38-56(58)64-54-33-18-34-55(65-57)60(54)61)62(43-23-6-2-7-24-43)45-36-35-40-19-10-11-22-42(40)37-45/h1-39H
• InChIKey: NIFXJMYRXLZMQY-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.80
LogP ≤ 5	14.48
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 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?

The IUPAC name of 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine (CID 153312338) is 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine.

What is the SMILES notation for 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?

The canonical SMILES for 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine is c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c(c4ccccc24)B2c4c(cccc4O3)Oc3cc(N(c4ccccc4)c4ccc5ccccc5c4)c4ccccc4c32)cc1.

What is the InChIKey of 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?

The InChIKey is NIFXJMYRXLZMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39BN2O2/c1-4-20-41(21-5-1)46-27-16-17-32-51(46)63(44-25-8-3-9-26-44)53-39-57-59(50-31-15-13-29-48(50)53)61-58-49-30-14-12-28-47(49)52(38-56(58)64-54-33-18-34-55(65-57)60(54)61)62(43-23-6-2-7-24-43)45-36-35-40-19-10-11-22-42(40)37-45/h1-39H.

What are the key properties of 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?

9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine has a molecular weight of 830.80 g/mol, XLogP of 14.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine is sourced from PubChem (CID 153312338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).