18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine

C79H54F3NO2 — CID 134402757

IUPAC18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine
SMILESC=C(/C=C\C=C/C)c1cc2c(oc3cccc(C(C)C)c32)c2c1cc(N(c1ccc3ccccc3c1)c1c3ccccc3c(-c3ccccc3)c3ccccc13)c1cc(-c3cccc(C(F)(F)F)c3)c3oc4c(-c5ccccc5)cccc4c3c12
InChIInChI=1S/C79H54F3NO2/c1-5-6-9-23-48(4)63-44-67-71-56(47(2)3)36-22-39-69(71)84-78(67)74-65(63)46-68(66-45-64(53-30-20-31-54(42-53)79(80,81)82)77-73(72(66)74)62-38-21-37-57(76(62)85-77)50-25-10-7-11-26-50)83(55-41-40-49-24-14-15-29-52(49)43-55)75-60-34-18-16-32-58(60)70(51-27-12-8-13-28-51)59-33-17-19-35-61(59)75/h5-47H,4H2,1-3H3/b6-5-,23-9-
InChIKeyXVJGTJVKCJKBHB-HQQUWJCWSA-N
MW1106.30 g/mol
LogP24.01
Rot. Bonds10

About 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine

18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine (PubChem CID 134402757) has the molecular formula C79H54F3NO2 and a molecular weight of 1106.30 g/mol. Its IUPAC name is 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine.

Molecular Properties

Compound Name18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine
PubChem CID134402757
Molecular FormulaC79H54F3NO2
Molecular Weight1106.30 g/mol
Exact Mass1105.41
IUPAC Name18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine
SMILESC=C(/C=C\C=C/C)c1cc2c(oc3cccc(C(C)C)c32)c2c1cc(N(c1ccc3ccccc3c1)c1c3ccccc3c(-c3ccccc3)c3ccccc13)c1cc(-c3cccc(C(F)(F)F)c3)c3oc4c(-c5ccccc5)cccc4c3c12
InChIInChI=1S/C79H54F3NO2/c1-5-6-9-23-48(4)63-44-67-71-56(47(2)3)36-22-39-69(71)84-78(67)74-65(63)46-68(66-45-64(53-30-20-31-54(42-53)79(80,81)82)77-73(72(66)74)62-38-21-37-57(76(62)85-77)50-25-10-7-11-26-50)83(55-41-40-49-24-14-15-29-52(49)43-55)75-60-34-18-16-32-58(60)70(51-27-12-8-13-28-51)59-33-17-19-35-61(59)75/h5-47H,4H2,1-3H3/b6-5-,23-9-
InChIKeyXVJGTJVKCJKBHB-HQQUWJCWSA-N
XLogP24.01
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.30
LogP ≤ 524.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine?
The IUPAC name of 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine (CID 134402757) is 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine.
What is the SMILES notation for 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine?
The canonical SMILES for 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine is C=C(/C=C\C=C/C)c1cc2c(oc3cccc(C(C)C)c32)c2c1cc(N(c1ccc3ccccc3c1)c1c3ccccc3c(-c3ccccc3)c3ccccc13)c1cc(-c3cccc(C(F)(F)F)c3)c3oc4c(-c5ccccc5)cccc4c3c12.
What is the InChIKey of 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine?
The InChIKey is XVJGTJVKCJKBHB-HQQUWJCWSA-N. The full InChI is InChI=1S/C79H54F3NO2/c1-5-6-9-23-48(4)63-44-67-71-56(47(2)3)36-22-39-69(71)84-78(67)74-65(63)46-68(66-45-64(53-30-20-31-54(42-53)79(80,81)82)77-73(72(66)74)62-38-21-37-57(76(62)85-77)50-25-10-7-11-26-50)83(55-41-40-49-24-14-15-29-52(49)43-55)75-60-34-18-16-32-58(60)70(51-27-12-8-13-28-51)59-33-17-19-35-61(59)75/h5-47H,4H2,1-3H3/b6-5-,23-9-.
What are the key properties of 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine?
18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine has a molecular weight of 1106.30 g/mol, XLogP of 24.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N-naphthalen-2-yl-8-phenyl-N-(10-phenylanthracen-9-yl)-22-propan-2-yl-12-[3-(trifluoromethyl)phenyl]-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21,23,25-tridecaen-15-amine is sourced from PubChem (CID 134402757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).