3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene

C64H46 — CID 163998014

About 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene

3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene (PubChem CID 163998014) has the molecular formula C64H46 and a molecular weight of 815.07 g/mol. Its IUPAC name is 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene.

Molecular Properties

• Compound Name: 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene
• PubChem CID: 163998014
• Molecular Formula: C64H46
• Molecular Weight: 815.07 g/mol
• Exact Mass: 814.36
• IUPAC Name: 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene
• SMILES: CCc1c(CC)c(-c2ccccc2)c2c(c1-c1ccccc1)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c37)c64)-c1c-5c(CC)c2c3ccccc3c3ccccc3c2c1CC
• InChI: InChI=1S/C64H46/c1-5-37-38(6-2)54(36-21-13-10-14-22-36)64-52-34-30-48-46-28-32-50-58-40(8-4)56-44-26-18-16-24-42(44)41-23-15-17-25-43(41)55(56)39(7-3)57(58)49-31-27-45(59(46)61(49)50)47-29-33-51(62(52)60(47)48)63(64)53(37)35-19-11-9-12-20-35/h9-34H,5-8H2,1-4H3
• InChIKey: UGKNNNQXEBUSPX-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.07
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene?

The IUPAC name of 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene (CID 163998014) is 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene.

What is the SMILES notation for 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene?

The canonical SMILES for 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene is CCc1c(CC)c(-c2ccccc2)c2c(c1-c1ccccc1)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c37)c64)-c1c-5c(CC)c2c3ccccc3c3ccccc3c2c1CC.

What is the InChIKey of 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene?

The InChIKey is UGKNNNQXEBUSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46/c1-5-37-38(6-2)54(36-21-13-10-14-22-36)64-52-34-30-48-46-28-32-50-58-40(8-4)56-44-26-18-16-24-42(44)41-23-15-17-25-43(41)55(56)39(7-3)57(58)49-31-27-45(59(46)61(49)50)47-29-33-51(62(52)60(47)48)63(64)53(37)35-19-11-9-12-20-35/h9-34H,5-8H2,1-4H3.

What are the key properties of 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene?

3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene has a molecular weight of 815.07 g/mol, XLogP of 18.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,18,30,31-tetraethyl-29,32-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(37),26(34),27(43),28,30,32,35,38(42),39-docosaene is sourced from PubChem (CID 163998014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).