2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile

C74H44B2N4O6S — CID 175633453

About 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile

2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile (PubChem CID 175633453) has the molecular formula C74H44B2N4O6S and a molecular weight of 1138.88 g/mol. Its IUPAC name is 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile
• PubChem CID: 175633453
• Molecular Formula: C74H44B2N4O6S
• Molecular Weight: 1138.88 g/mol
• Exact Mass: 1138.32
• IUPAC Name: 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile
• SMILES: C=C1Oc2ccccc2B2C1=C(/C=C(\C)n1c3ccccc3c3c1c1c4ccccc4n(-c4ccc(S(=O)(=O)c5ccccc5C#N)cc4)c1c1c4ccccc4n(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c31)Oc1ccccc12
• InChI: InChI=1S/C74H44B2N4O6S/c1-43(39-63-70-44(2)83-59-30-14-7-23-52(59)75(70)53-24-8-15-31-60(53)84-63)78-56-27-11-4-20-49(56)67-72(78)68-50-21-5-12-28-57(50)79(46-35-37-48(38-36-46)87(81,82)66-34-18-3-19-45(66)42-77)73(68)69-51-22-6-13-29-58(51)80(74(67)69)47-40-64-71-65(41-47)86-62-33-17-10-26-55(62)76(71)54-25-9-16-32-61(54)85-64/h3-41H,2H2,1H3/b43-39+
• InChIKey: IJXOMCQCOMOTLM-SYSTYOMDSA-N
• XLogP: 13.68
• TPSA: 109.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.88
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile?

The IUPAC name of 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile (CID 175633453) is 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile.

What is the SMILES notation for 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile?

The canonical SMILES for 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile is C=C1Oc2ccccc2B2C1=C(/C=C(\C)n1c3ccccc3c3c1c1c4ccccc4n(-c4ccc(S(=O)(=O)c5ccccc5C#N)cc4)c1c1c4ccccc4n(-c4cc5c6c(c4)Oc4ccccc4B6c4ccccc4O5)c31)Oc1ccccc12.

What is the InChIKey of 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile?

The InChIKey is IJXOMCQCOMOTLM-SYSTYOMDSA-N. The full InChI is InChI=1S/C74H44B2N4O6S/c1-43(39-63-70-44(2)83-59-30-14-7-23-52(59)75(70)53-24-8-15-31-60(53)84-63)78-56-27-11-4-20-49(56)67-72(78)68-50-21-5-12-28-57(50)79(46-35-37-48(38-36-46)87(81,82)66-34-18-3-19-45(66)42-77)73(68)69-51-22-6-13-29-58(51)80(74(67)69)47-40-64-71-65(41-47)86-62-33-17-10-26-55(62)76(71)54-25-9-16-32-61(54)85-64/h3-41H,2H2,1H3/b43-39+.

What are the key properties of 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile?

2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile has a molecular weight of 1138.88 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[18-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-27-[(E)-1-(7-methylidene-[1,4]benzoxaborinino[3,4-c][1,4]benzoxaborinin-6-yl)prop-1-en-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 175633453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).