N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine

C66H42B2N4OSe — CID 164760130

About N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine

N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine (PubChem CID 164760130) has the molecular formula C66H42B2N4OSe and a molecular weight of 1007.67 g/mol. Its IUPAC name is N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine.

Molecular Properties

• Compound Name: N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine
• PubChem CID: 164760130
• Molecular Formula: C66H42B2N4OSe
• Molecular Weight: 1007.67 g/mol
• Exact Mass: 1008.27
• IUPAC Name: N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc4oc6ccccc6c4c(c32)[Se]5)cc1
• InChI: InChI=1S/C66H42B2N4OSe/c1-6-22-43(23-7-1)69(44-24-8-2-9-25-44)48-38-57-64-58(39-48)72(47-30-14-5-15-31-47)56-42-62-53(40-52(56)67(64)50-33-17-19-35-54(50)70(57)45-26-10-3-11-27-45)68-51-34-18-20-36-55(51)71(46-28-12-4-13-29-46)59-41-61-63(66(74-62)65(59)68)49-32-16-21-37-60(49)73-61/h1-42H
• InChIKey: RJNZJJRHUBEHLI-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.67
LogP ≤ 5	11.41
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 N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine?

The IUPAC name of N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine (CID 164760130) is N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine.

What is the SMILES notation for N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine?

The canonical SMILES for N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc4oc6ccccc6c4c(c32)[Se]5)cc1.

What is the InChIKey of N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine?

The InChIKey is RJNZJJRHUBEHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42B2N4OSe/c1-6-22-43(23-7-1)69(44-24-8-2-9-25-44)48-38-57-64-58(39-48)72(47-30-14-5-15-31-47)56-42-62-53(40-52(56)67(64)50-33-17-19-35-54(50)70(57)45-26-10-3-11-27-45)68-51-34-18-20-36-55(51)71(46-28-12-4-13-29-46)59-41-61-63(66(74-62)65(59)68)49-32-16-21-37-60(49)73-61/h1-42H.

What are the key properties of N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine?

N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine has a molecular weight of 1007.67 g/mol, XLogP of 11.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,12,18,35-pentakis-phenyl-31-oxa-22-selena-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine is sourced from PubChem (CID 164760130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).