4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine

C119H112N4O2 — CID 164754658

About 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine

4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine (PubChem CID 164754658) has the molecular formula C119H112N4O2 and a molecular weight of 1630.23 g/mol. Its IUPAC name is 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine
• PubChem CID: 164754658
• Molecular Formula: C119H112N4O2
• Molecular Weight: 1630.23 g/mol
• Exact Mass: 1628.88
• IUPAC Name: 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine
• SMILES: CCCCCCCC1(CCCCCCC)c2cc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc5c(cc3-4)C(c3ccccc3)(c3ccccc3)c3ccc4oc6ccccc6c4c3-5)c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(CCCCCCC)CCCCCCC
• InChI: InChI=1S/C119H112N4O2/c1-5-9-13-17-45-73-116(74-46-18-14-10-6-2)96-64-42-39-61-90(96)107-108-93-63-41-44-66-103(93)125-112(108)109-91-70-68-87(77-98(91)117(111(109)110(107)116,75-47-19-15-11-7-3)76-48-20-16-12-8-4)123(115-121-113(81-49-27-21-28-50-81)120-114(122-115)82-51-29-22-30-52-82)88-67-69-89-94-79-101-95(80-100(94)119(99(89)78-88,85-57-35-25-36-58-85)86-59-37-26-38-60-86)105-97(71-72-104-106(105)92-62-40-43-65-102(92)124-104)118(101,83-53-31-23-32-54-83)84-55-33-24-34-56-84/h21-44,49-72,77-80H,5-20,45-48,73-76H2,1-4H3
• InChIKey: KNCFYINLOPJADW-UHFFFAOYSA-N
• XLogP: 33.18
• TPSA: 68.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1630.23
LogP ≤ 5	33.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine?

The IUPAC name of 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine (CID 164754658) is 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine is CCCCCCCC1(CCCCCCC)c2cc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc5c(cc3-4)C(c3ccccc3)(c3ccccc3)c3ccc4oc6ccccc6c4c3-5)c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccccc2C1(CCCCCCC)CCCCCCC.

What is the InChIKey of 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine?

The InChIKey is KNCFYINLOPJADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H112N4O2/c1-5-9-13-17-45-73-116(74-46-18-14-10-6-2)96-64-42-39-61-90(96)107-108-93-63-41-44-66-103(93)125-112(108)109-91-70-68-87(77-98(91)117(111(109)110(107)116,75-47-19-15-11-7-3)76-48-20-16-12-8-4)123(115-121-113(81-49-27-21-28-50-81)120-114(122-115)82-51-29-22-30-52-82)88-67-69-89-94-79-101-95(80-100(94)119(99(89)78-88,85-57-35-25-36-58-85)86-59-37-26-38-60-86)105-97(71-72-104-106(105)92-62-40-43-65-102(92)124-104)118(101,83-53-31-23-32-54-83)84-55-33-24-34-56-84/h21-44,49-72,77-80H,5-20,45-48,73-76H2,1-4H3.

What are the key properties of 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine?

4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine has a molecular weight of 1630.23 g/mol, XLogP of 33.18, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenyl-N-(18,18,21,21-tetraheptyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)-N-(15,15,25,25-tetraphenyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 164754658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).