5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

C68H53BN2S4 — CID 168725557

About 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (PubChem CID 168725557) has the molecular formula C68H53BN2S4 and a molecular weight of 1037.27 g/mol. Its IUPAC name is 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

• Compound Name: 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• PubChem CID: 168725557
• Molecular Formula: C68H53BN2S4
• Molecular Weight: 1037.27 g/mol
• Exact Mass: 1036.32
• IUPAC Name: 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cc(-c4ccc5sc6ccc7sc8ccccc8c7c6c5c4)cc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2S4)cc1
• InChI: InChI=1S/C68H53BN2S4/c1-67(2,3)44-22-26-48(27-23-44)71(49-28-24-45(25-29-49)68(4,5)6)51-31-33-55-61(41-51)75-63-39-43(42-21-34-57-53(37-42)65-59(73-57)36-35-58-64(65)52-19-13-14-20-56(52)72-58)38-62-66(63)69(55)54-32-30-50(40-60(54)74-62)70(46-15-9-7-10-16-46)47-17-11-8-12-18-47/h7-41H,1-6H3
• InChIKey: BVMRLTFFVVCJEU-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.27
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (CID 168725557) is 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Sc2cc(-c4ccc5sc6ccc7sc8ccccc8c7c6c5c4)cc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2S4)cc1.

What is the InChIKey of 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The InChIKey is BVMRLTFFVVCJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53BN2S4/c1-67(2,3)44-22-26-48(27-23-44)71(49-28-24-45(25-29-49)68(4,5)6)51-31-33-55-61(41-51)75-63-39-43(42-21-34-57-53(37-42)65-59(73-57)36-35-58-64(65)52-19-13-14-20-56(52)72-58)38-62-66(63)69(55)54-32-30-50(40-60(54)74-62)70(46-15-9-7-10-16-46)47-17-11-8-12-18-47/h7-41H,1-6H3.

What are the key properties of 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine has a molecular weight of 1037.27 g/mol, XLogP of 19.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N-bis(4-tert-butylphenyl)-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-17-N,17-N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 168725557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).