19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene

C68H64BN3 — CID 174109054

About 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene

19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene (PubChem CID 174109054) has the molecular formula C68H64BN3 and a molecular weight of 934.09 g/mol. Its IUPAC name is 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene.

Molecular Properties

• Compound Name: 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene
• PubChem CID: 174109054
• Molecular Formula: C68H64BN3
• Molecular Weight: 934.09 g/mol
• Exact Mass: 933.52
• IUPAC Name: 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene
• SMILES: CC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)-n1c2c(cc(C(C)(C)C)cc2c2ccc3c(c21)N(C1=CC=CCC1)C1C=CC=CC31)B5n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc-4c21
• InChI: InChI=1S/C68H64BN3/c1-65(2,3)39-24-29-55-49(32-39)51-33-41(67(7,8)9)35-52-58-47-25-22-37-30-40(66(4,5)6)31-38-23-26-48(57(47)56(37)38)62-59(58)69(72(55)60(51)52)53-36-42(68(10,11)12)34-50-46-28-27-45-44-20-16-17-21-54(44)70(43-18-14-13-15-19-43)63(45)64(46)71(62)61(50)53/h13-14,16-18,20-36,44,54H,15,19H2,1-12H3
• InChIKey: ZJJDOICFRXGWIY-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.09
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene?

The IUPAC name of 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene (CID 174109054) is 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene.

What is the SMILES notation for 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene?

The canonical SMILES for 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene is CC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)-n1c2c(cc(C(C)(C)C)cc2c2ccc3c(c21)N(C1=CC=CCC1)C1C=CC=CC31)B5n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc-4c21.

What is the InChIKey of 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene?

The InChIKey is ZJJDOICFRXGWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64BN3/c1-65(2,3)39-24-29-55-49(32-39)51-33-41(67(7,8)9)35-52-58-47-25-22-37-30-40(66(4,5)6)31-38-23-26-48(57(47)56(37)38)62-59(58)69(72(55)60(51)52)53-36-42(68(10,11)12)34-50-46-28-27-45-44-20-16-17-21-54(44)70(43-18-14-13-15-19-43)63(45)64(46)71(62)61(50)53/h13-14,16-18,20-36,44,54H,15,19H2,1-12H3.

What are the key properties of 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene?

19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene has a molecular weight of 934.09 g/mol, XLogP of 16.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19,27,32,41-tetratert-butyl-6-cyclohexa-1,3-dien-1-yl-3,6,23-triaza-22-boratetradecacyclo[37.6.2.12,22.13,17.123,30.04,16.05,13.07,12.024,29.036,46.043,47.021,50.034,48.035,49]pentaconta-1,4(16),5(13),8,10,14,17(50),18,20,24(29),25,27,30(48),31,33,35(49),36(46),37,39,41,43(47),44-docosaene is sourced from PubChem (CID 174109054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).