20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene

C93H53NO2S2 — CID 144531084

About 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene

20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene (PubChem CID 144531084) has the molecular formula C93H53NO2S2 and a molecular weight of 1280.59 g/mol. Its IUPAC name is 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene
• PubChem CID: 144531084
• Molecular Formula: C93H53NO2S2
• Molecular Weight: 1280.59 g/mol
• Exact Mass: 1279.35
• IUPAC Name: 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c4c(ccc5cccc(c54)c4c5ccccc5n(-c5ccccc5)c34)c21.c1ccc2c(c1)oc1c2cc2c3oc4ccccc4c3c3cccc4ccc1c2c43.c1ccc2c(c1)sc1c2cc2c3sc4ccccc4c3c3cccc4ccc1c2c43
• InChI: InChI=1S/C37H25N.C28H14O2.C28H14S2/c1-37(2)30-17-8-6-14-24(30)28-21-29-33-27(35(28)37)20-19-22-11-10-16-26(32(22)33)34-25-15-7-9-18-31(25)38(36(29)34)23-12-4-3-5-13-23;2*1-3-10-22-16(7-1)20-14-21-25-19(27(20)29-22)13-12-15-6-5-9-18(24(15)25)26-17-8-2-4-11-23(17)30-28(21)26/h3-21H,1-2H3;2*1-14H
• InChIKey: VEZKKGBCBQJQDP-UHFFFAOYSA-N
• XLogP: 27.69
• TPSA: 31.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1280.59
LogP ≤ 5	27.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene?

The IUPAC name of 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene (CID 144531084) is 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene.

What is the SMILES notation for 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene?

The canonical SMILES for 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene is CC1(C)c2ccccc2-c2cc3c4c(ccc5cccc(c54)c4c5ccccc5n(-c5ccccc5)c34)c21.c1ccc2c(c1)oc1c2cc2c3oc4ccccc4c3c3cccc4ccc1c2c43.c1ccc2c(c1)sc1c2cc2c3sc4ccccc4c3c3cccc4ccc1c2c43.

What is the InChIKey of 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene?

The InChIKey is VEZKKGBCBQJQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N.C28H14O2.C28H14S2/c1-37(2)30-17-8-6-14-24(30)28-21-29-33-27(35(28)37)20-19-22-11-10-16-26(32(22)33)34-25-15-7-9-18-31(25)38(36(29)34)23-12-4-3-5-13-23;2*1-3-10-22-16(7-1)20-14-21-25-19(27(20)29-22)13-12-15-6-5-9-18(24(15)25)26-17-8-2-4-11-23(17)30-28(21)26/h3-21H,1-2H3;2*1-14H.

What are the key properties of 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene?

20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene has a molecular weight of 1280.59 g/mol, XLogP of 27.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-3-phenyl-3-azaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(28),2(10),4,6,8,11,13,15(30),16,18(29),19(27),21,23,25-tetradecaene;3,20-dioxaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene;3,20-dithiaoctacyclo[13.13.2.02,10.04,9.011,30.018,29.019,27.021,26]triaconta-1(29),2(10),4,6,8,11,13,15(30),16,18,21,23,25,27-tetradecaene is sourced from PubChem (CID 144531084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).