N-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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 164801457) has the molecular formula C112H117NO2 and a molecular weight of 1509.17 g/mol. Its IUPAC name is N-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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	164801457
Molecular Formula	C112H117NO2
Molecular Weight	1509.17 g/mol
Exact Mass	1507.91
IUPAC Name	N-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc6c(c7c5oc5ccccc57)-c5ccc(N(c7ccc8c(c7)C(C)(C)c7c9c(c%10oc%11ccccc%11c%10c7-8)-c7ccccc7C9(C)C)c7ccccc7C)cc5C6(CCCCCCC)CCCCCCC)ccc3-4)cc21
InChI	InChI=1S/C112H117NO2/c1-12-16-20-24-38-62-111(63-39-25-21-17-13-2)89-48-34-29-43-78(89)81-58-53-74(67-93(81)111)73-52-57-79-80-59-54-75(68-91(80)108(6,7)90(79)66-73)87-71-95-99(101-85-45-31-36-50-97(85)114-106(87)101)84-61-56-77(70-94(84)112(95,64-40-26-22-18-14-3)65-41-27-23-19-15-4)113(96-49-35-28-42-72(96)5)76-55-60-83-92(69-76)110(10,11)104-100(83)102-86-46-32-37-51-98(86)115-107(102)103-82-44-30-33-47-88(82)109(8,9)105(103)104/h28-37,42-61,66-71H,12-27,38-41,62-65H2,1-11H3
InChIKey	GARWHLPSGJMLHV-UHFFFAOYSA-N
XLogP	33.49
TPSA	29.52 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	29
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1509.17
LogP ≤ 5	33.49
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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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 164801457) is N-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc6c(c7c5oc5ccccc57)-c5ccc(N(c7ccc8c(c7)C(C)(C)c7c9c(c%10oc%11ccccc%11c%10c7-8)-c7ccccc7C9(C)C)c7ccccc7C)cc5C6(CCCCCCC)CCCCCCC)ccc3-4)cc21.

What is the InChIKey of N-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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 GARWHLPSGJMLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H117NO2/c1-12-16-20-24-38-62-111(63-39-25-21-17-13-2)89-48-34-29-43-78(89)81-58-53-74(67-93(81)111)73-52-57-79-80-59-54-75(68-91(80)108(6,7)90(79)66-73)87-71-95-99(101-85-45-31-36-50-97(85)114-106(87)101)84-61-56-77(70-94(84)112(95,64-40-26-22-18-14-3)65-41-27-23-19-15-4)113(96-49-35-28-42-72(96)5)76-55-60-83-92(69-76)110(10,11)104-100(83)102-86-46-32-37-51-98(86)115-107(102)103-82-44-30-33-47-88(82)109(8,9)105(103)104/h28-37,42-61,66-71H,12-27,38-41,62-65H2,1-11H3.

What are the key properties of N-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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-[11-[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-14,14-diheptyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-18,18,21,21-tetramethyl-N-(2-methylphenyl)-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 164801457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).