N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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: N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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

N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 164754671) has the molecular formula C99H107NO2 and a molecular weight of 1342.95 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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	N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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	164754671
Molecular Formula	C99H107NO2
Molecular Weight	1342.95 g/mol
Exact Mass	1341.83
IUPAC Name	N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cc5c(cc3-4)C(C)(C)c3ccc4oc6ccccc6c4c3-5)cc2C1(CCCCCCC)CCCCCCC
InChI	InChI=1S/C99H107NO2/c1-11-15-19-23-35-55-98(56-36-24-20-16-12-2)77-44-32-28-40-70(77)91-93(98)92-89(90-73-42-30-34-46-85(73)102-94(90)91)71-52-49-66(61-83(71)99(92,57-37-25-21-17-13-3)58-38-26-22-18-14-4)100(64-47-50-68-67-39-27-31-43-76(67)95(5,6)79(68)59-64)65-48-51-69-74-62-82-75(63-81(74)97(9,10)80(69)60-65)87-78(96(82,7)8)53-54-86-88(87)72-41-29-33-45-84(72)101-86/h27-34,39-54,59-63H,11-26,35-38,55-58H2,1-10H3
InChIKey	KWBDGZGMPSPXJM-UHFFFAOYSA-N
XLogP	29.85
TPSA	29.52 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	27
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1342.95
LogP ≤ 5	29.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Analyze N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 164754671) is N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cc5c(cc3-4)C(C)(C)c3ccc4oc6ccccc6c4c3-5)cc2C1(CCCCCCC)CCCCCCC.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 KWBDGZGMPSPXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H107NO2/c1-11-15-19-23-35-55-98(56-36-24-20-16-12-2)77-44-32-28-40-70(77)91-93(98)92-89(90-73-42-30-34-46-85(73)102-94(90)91)71-52-49-66(61-83(71)99(92,57-37-25-21-17-13-3)58-38-26-22-18-14-4)100(64-47-50-68-67-39-27-31-43-76(67)95(5,6)79(68)59-64)65-48-51-69-74-62-82-75(63-81(74)97(9,10)80(69)60-65)87-78(96(82,7)8)53-54-86-88(87)72-41-29-33-45-84(72)101-86/h27-34,39-54,59-63H,11-26,35-38,55-58H2,1-10H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 N-(9,9-dimethylfluoren-2-yl)-18,18,21,21-tetraheptyl-N-(15,15,25,25-tetramethyl-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 164754671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).