10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene

C106H71B7O5S2 — CID 174023561

About 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene

10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene (PubChem CID 174023561) has the molecular formula C106H71B7O5S2 and a molecular weight of 1564.55 g/mol. Its IUPAC name is 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene.

Molecular Properties

• Compound Name: 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene
• PubChem CID: 174023561
• Molecular Formula: C106H71B7O5S2
• Molecular Weight: 1564.55 g/mol
• Exact Mass: 1564.54
• IUPAC Name: 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene
• SMILES: Cc1cc(-c2ccc(B3c4ccccc4Sc4ccc5c(c43)Sc3ccccc3B5c3ccccc3)cc2)cc(C)c1B1c2ccccc2Oc2c1ccc1c2B(c2c(C)ccc(-c3ccc(B4c5ccccc5Oc5c6c(c7c(c54)Oc4ccccc4B7c4ccccc4)Oc4ccccc4B6c4ccccc4)cc3)c2C)c2ccccc2O1
• InChI: InChI=1S/C106H71B7O5S2/c1-64-48-57-76(69-51-55-74(56-52-69)110-79-36-16-24-44-89(79)118-105-100-103(116-87-42-22-14-34-77(87)108(100)72-30-10-6-11-31-72)99-104(101(105)110)117-88-43-23-15-35-78(88)109(99)73-32-12-7-13-33-73)67(4)96(64)113-81-38-18-21-41-86(81)114-91-60-58-84-102(97(91)113)115-90-45-25-17-37-80(90)112(84)95-65(2)62-70(63-66(95)3)68-49-53-75(54-50-68)111-83-40-20-26-46-92(83)119-94-61-59-85-106(98(94)111)120-93-47-27-19-39-82(93)107(85)71-28-8-5-9-29-71/h5-63H,1-4H3
• InChIKey: ITSCTXAJYJPMSU-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 46.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1564.55
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?

The IUPAC name of 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene (CID 174023561) is 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene.

What is the SMILES notation for 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?

The canonical SMILES for 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene is Cc1cc(-c2ccc(B3c4ccccc4Sc4ccc5c(c43)Sc3ccccc3B5c3ccccc3)cc2)cc(C)c1B1c2ccccc2Oc2c1ccc1c2B(c2c(C)ccc(-c3ccc(B4c5ccccc5Oc5c6c(c7c(c54)Oc4ccccc4B7c4ccccc4)Oc4ccccc4B6c4ccccc4)cc3)c2C)c2ccccc2O1.

What is the InChIKey of 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?

The InChIKey is ITSCTXAJYJPMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H71B7O5S2/c1-64-48-57-76(69-51-55-74(56-52-69)110-79-36-16-24-44-89(79)118-105-100-103(116-87-42-22-14-34-77(87)108(100)72-30-10-6-11-31-72)99-104(101(105)110)117-88-43-23-15-35-78(88)109(99)73-32-12-7-13-33-73)67(4)96(64)113-81-38-18-21-41-86(81)114-91-60-58-84-102(97(91)113)115-90-45-25-17-37-80(90)112(84)95-65(2)62-70(63-66(95)3)68-49-53-75(54-50-68)111-83-40-20-26-46-92(83)119-94-61-59-85-106(98(94)111)120-93-47-27-19-39-82(93)107(85)71-28-8-5-9-29-71/h5-63H,1-4H3.

What are the key properties of 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?

10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene has a molecular weight of 1564.55 g/mol, XLogP of 11.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[3-[10-[2,6-dimethyl-4-[4-(10-phenyl-3,15-dithia-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl)phenyl]phenyl]-3,15-dioxa-10,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaen-22-yl]-2,4-dimethylphenyl]phenyl]-20,30-diphenyl-3,13,23-trioxa-10,20,30-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene is sourced from PubChem (CID 174023561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).