18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine — IUPAC name, SMILES, InChIKey & properties

Name: 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine

18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine (PubChem CID 146439902) has the molecular formula C110H107NO2 and a molecular weight of 1475.07 g/mol. Its IUPAC name is 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine.

Molecular Properties

Compound Name	18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
PubChem CID	146439902
Molecular Formula	C110H107NO2
Molecular Weight	1475.07 g/mol
Exact Mass	1473.83
IUPAC Name	18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
SMILES	CCCCCCCC1(CCCCCCC)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccccc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc5c(cc3-4)C(c3ccccc3)(c3ccccc3)c3ccc4oc6ccccc6c4c3-5)cc2C1(CCCCCCC)CCCCCCC
InChI	InChI=1S/C110H107NO2/c1-5-9-13-17-42-68-107(69-43-18-14-10-6-2)90-59-39-36-56-84(90)103-105(107)104-101(102-87-58-38-41-61-97(87)113-106(102)103)85-65-63-81(72-92(85)108(104,70-44-19-15-11-7-3)71-45-20-16-12-8-4)111(80-54-34-25-35-55-80)82-62-64-83-88-74-95-89(75-94(88)110(93(83)73-82,78-50-30-23-31-51-78)79-52-32-24-33-53-79)99-91(66-67-98-100(99)86-57-37-40-60-96(86)112-98)109(95,76-46-26-21-27-47-76)77-48-28-22-29-49-77/h21-41,46-67,72-75H,5-20,42-45,68-71H2,1-4H3
InChIKey	UKKCCGLITFGDQY-UHFFFAOYSA-N
XLogP	31.66
TPSA	29.52 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	31
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1475.07
LogP ≤ 5	31.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Analyze 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The IUPAC name of 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine (CID 146439902) is 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The canonical SMILES for 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine is CCCCCCCC1(CCCCCCC)c2ccccc2-c2c1c1c(c3c2oc2ccccc23)-c2ccc(N(c3ccccc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc5c(cc3-4)C(c3ccccc3)(c3ccccc3)c3ccc4oc6ccccc6c4c3-5)cc2C1(CCCCCCC)CCCCCCC.

What is the InChIKey of 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The InChIKey is UKKCCGLITFGDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H107NO2/c1-5-9-13-17-42-68-107(69-43-18-14-10-6-2)90-59-39-36-56-84(90)103-105(107)104-101(102-87-58-38-41-61-97(87)113-106(102)103)85-65-63-81(72-92(85)108(104,70-44-19-15-11-7-3)71-45-20-16-12-8-4)111(80-54-34-25-35-55-80)82-62-64-83-88-74-95-89(75-94(88)110(93(83)73-82,78-50-30-23-31-51-78)79-52-32-24-33-53-79)99-91(66-67-98-100(99)86-57-37-40-60-96(86)112-98)109(95,76-46-26-21-27-47-76)77-48-28-22-29-49-77/h21-41,46-67,72-75H,5-20,42-45,68-71H2,1-4H3.

What are the key properties of 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

Where does this data come from?

All data for 18,18,21,21-tetraheptyl-N-phenyl-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)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 146439902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).