6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline

C135H84N6OS — CID 165002194

About 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline

6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline (PubChem CID 165002194) has the molecular formula C135H84N6OS and a molecular weight of 1838.26 g/mol. Its IUPAC name is 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline.

Molecular Properties

• Compound Name: 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline
• PubChem CID: 165002194
• Molecular Formula: C135H84N6OS
• Molecular Weight: 1838.26 g/mol
• Exact Mass: 1836.64
• IUPAC Name: 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline
• SMILES: CC1(C)c2ccccc2-c2c1c1ccc3cc(-c4ccc5nc(-c6ccccc6)c(-c6ccccc6)nc5c4)ccc3c1c1ccccc21.c1ccc(-c2nc(-c3ccccc3)c3cc(-c4ccc5c(ccc6c7sc8ccccc8c7c7ccccc7c56)c4)ccc3n2)cc1.c1ccc(-c2nc3ccc(-c4ccc5c(ccc6c7oc8ccccc8c7c7ccccc7c56)c4)cc3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C47H32N2.C44H26N2O.C44H26N2S/c1-47(2)39-20-12-11-19-37(39)43-36-18-10-9-17-35(36)42-34-24-21-31(27-33(34)22-25-38(42)44(43)47)32-23-26-40-41(28-32)49-46(30-15-7-4-8-16-30)45(48-40)29-13-5-3-6-14-29;1-3-11-27(12-4-1)42-43(28-13-5-2-6-14-28)46-38-26-30(21-24-37(38)45-42)29-19-22-32-31(25-29)20-23-36-40(32)33-15-7-8-16-34(33)41-35-17-9-10-18-39(35)47-44(36)41;1-3-11-27(12-4-1)42-37-26-30(21-24-38(37)45-44(46-42)28-13-5-2-6-14-28)29-19-22-32-31(25-29)20-23-36-40(32)33-15-7-8-16-34(33)41-35-17-9-10-18-39(35)47-43(36)41/h3-28H,1-2H3;2*1-26H
• InChIKey: IKNQKFDXGPGEAC-UHFFFAOYSA-N
• XLogP: 36.84
• TPSA: 90.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1838.26
LogP ≤ 5	36.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline?

The IUPAC name of 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline (CID 165002194) is 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline.

What is the SMILES notation for 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline?

The canonical SMILES for 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline is CC1(C)c2ccccc2-c2c1c1ccc3cc(-c4ccc5nc(-c6ccccc6)c(-c6ccccc6)nc5c4)ccc3c1c1ccccc21.c1ccc(-c2nc(-c3ccccc3)c3cc(-c4ccc5c(ccc6c7sc8ccccc8c7c7ccccc7c56)c4)ccc3n2)cc1.c1ccc(-c2nc3ccc(-c4ccc5c(ccc6c7oc8ccccc8c7c7ccccc7c56)c4)cc3nc2-c2ccccc2)cc1.

What is the InChIKey of 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline?

The InChIKey is IKNQKFDXGPGEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2.C44H26N2O.C44H26N2S/c1-47(2)39-20-12-11-19-37(39)43-36-18-10-9-17-35(36)42-34-24-21-31(27-33(34)22-25-38(42)44(43)47)32-23-26-40-41(28-32)49-46(30-15-7-4-8-16-30)45(48-40)29-13-5-3-6-14-29;1-3-11-27(12-4-1)42-43(28-13-5-2-6-14-28)46-38-26-30(21-24-37(38)45-42)29-19-22-32-31(25-29)20-23-36-40(32)33-15-7-8-16-34(33)41-35-17-9-10-18-39(35)47-44(36)41;1-3-11-27(12-4-1)42-37-26-30(21-24-38(37)45-44(46-42)28-13-5-2-6-14-28)29-19-22-32-31(25-29)20-23-36-40(32)33-15-7-8-16-34(33)41-35-17-9-10-18-39(35)47-43(36)41/h3-28H,1-2H3;2*1-26H.

What are the key properties of 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline?

6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline has a molecular weight of 1838.26 g/mol, XLogP of 36.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-dimethyl-21-hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaenyl)-2,3-diphenylquinoxaline;2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinazoline;6-(3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 165002194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).