5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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 165022130

About 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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

5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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 165022130) has the molecular formula C135H84N6OS and a molecular weight of 1838.26 g/mol. Its IUPAC name is 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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: 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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: 165022130
• Molecular Formula: C135H84N6OS
• Molecular Weight: 1838.26 g/mol
• Exact Mass: 1836.64
• IUPAC Name: 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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(-c4cccc5nc(-c6ccccc6)c(-c6ccccc6)nc45)ccc3c1c1ccccc21.c1ccc(-c2nc3cccc(-c4ccc5c(ccc6c5c5ccccc5c5sc7ccccc7c65)c4)c3nc2-c2ccccc2)cc1.c1ccc(-c2nc3cccc(-c4ccc5c(ccc6c7oc8ccccc8c7c7ccccc7c56)c4)c3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C47H32N2.C44H26N2O.C44H26N2S/c1-47(2)39-22-12-11-20-37(39)42-36-19-10-9-18-35(36)41-33-26-24-32(28-31(33)25-27-38(41)43(42)47)34-21-13-23-40-46(34)49-45(30-16-7-4-8-17-30)44(48-40)29-14-5-3-6-15-29;1-3-12-27(13-4-1)41-42(28-14-5-2-6-15-28)46-43-32(19-11-20-37(43)45-41)30-22-24-31-29(26-30)23-25-36-39(31)33-16-7-8-17-34(33)40-35-18-9-10-21-38(35)47-44(36)40;1-3-12-27(13-4-1)41-42(28-14-5-2-6-15-28)46-43-32(19-11-20-37(43)45-41)30-22-24-31-29(26-30)23-25-36-39(31)33-16-7-8-17-34(33)44-40(36)35-18-9-10-21-38(35)47-44/h3-28H,1-2H3;2*1-26H
• InChIKey: LHZFKAOXPNLIAJ-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 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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 165022130) is 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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(-c4cccc5nc(-c6ccccc6)c(-c6ccccc6)nc45)ccc3c1c1ccccc21.c1ccc(-c2nc3cccc(-c4ccc5c(ccc6c5c5ccccc5c5sc7ccccc7c65)c4)c3nc2-c2ccccc2)cc1.c1ccc(-c2nc3cccc(-c4ccc5c(ccc6c7oc8ccccc8c7c7ccccc7c56)c4)c3nc2-c2ccccc2)cc1.

What is the InChIKey of 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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 LHZFKAOXPNLIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2.C44H26N2O.C44H26N2S/c1-47(2)39-22-12-11-20-37(39)42-36-19-10-9-18-35(36)41-33-26-24-32(28-31(33)25-27-38(41)43(42)47)34-21-13-23-40-46(34)49-45(30-16-7-4-8-17-30)44(48-40)29-14-5-3-6-15-29;1-3-12-27(13-4-1)41-42(28-14-5-2-6-15-28)46-43-32(19-11-20-37(43)45-41)30-22-24-31-29(26-30)23-25-36-39(31)33-16-7-8-17-34(33)40-35-18-9-10-21-38(35)47-44(36)40;1-3-12-27(13-4-1)41-42(28-14-5-2-6-15-28)46-43-32(19-11-20-37(43)45-41)30-22-24-31-29(26-30)23-25-36-39(31)33-16-7-8-17-34(33)44-40(36)35-18-9-10-21-38(35)47-44/h3-28H,1-2H3;2*1-26H.

What are the key properties of 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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?

5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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 5-(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;2,3-diphenyl-5-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)quinoxaline;5-(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 165022130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).