N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine

C95H56N8O3 — CID 134432946

IUPACN-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine
SMILESCOc1cccc(-c2cccc(-c3ccc4c5cc(N(c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6cc(-c7ccncc7)ccn6)cc6oc7c(-c8nc9ccccc9c9ccccc89)ccc(c8cc(-c9ccnc(-c%10cccc%11cc%12ccccc%12cc%10%11)n9)cc9oc3c4c98)c7c65)n2)c1
InChIInChI=1S/C95H56N8O3/c1-104-65-22-13-19-60(47-65)79-29-15-30-82(99-79)73-35-33-70-78-53-64(102(87-51-58(40-44-97-87)55-38-42-96-43-39-55)63-32-37-84-76(52-63)68-25-10-12-31-83(68)103(84)62-20-3-2-4-21-62)54-86-89(78)91-69(34-36-74(94(91)106-86)92-71-26-8-7-23-66(71)67-24-9-11-28-81(67)100-92)77-49-61(50-85-88(77)90(70)93(73)105-85)80-41-45-98-95(101-80)72-27-14-18-59-46-56-16-5-6-17-57(56)48-75(59)72/h2-54H,1H3/b77-69-,78-70-
InChIKeyMTSIGWALVBJQLO-SRAZKPETSA-N
MW1357.55 g/mol
LogP24.79
Rot. Bonds11

About N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine

N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine (PubChem CID 134432946) has the molecular formula C95H56N8O3 and a molecular weight of 1357.55 g/mol. Its IUPAC name is N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine.

Molecular Properties

Compound NameN-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine
PubChem CID134432946
Molecular FormulaC95H56N8O3
Molecular Weight1357.55 g/mol
Exact Mass1356.45
IUPAC NameN-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine
SMILESCOc1cccc(-c2cccc(-c3ccc4c5cc(N(c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6cc(-c7ccncc7)ccn6)cc6oc7c(-c8nc9ccccc9c9ccccc89)ccc(c8cc(-c9ccnc(-c%10cccc%11cc%12ccccc%12cc%10%11)n9)cc9oc3c4c98)c7c65)n2)c1
InChIInChI=1S/C95H56N8O3/c1-104-65-22-13-19-60(47-65)79-29-15-30-82(99-79)73-35-33-70-78-53-64(102(87-51-58(40-44-97-87)55-38-42-96-43-39-55)63-32-37-84-76(52-63)68-25-10-12-31-83(68)103(84)62-20-3-2-4-21-62)54-86-89(78)91-69(34-36-74(94(91)106-86)92-71-26-8-7-23-66(71)67-24-9-11-28-81(67)100-92)77-49-61(50-85-88(77)90(70)93(73)105-85)80-41-45-98-95(101-80)72-27-14-18-59-46-56-16-5-6-17-57(56)48-75(59)72/h2-54H,1H3/b77-69-,78-70-
InChIKeyMTSIGWALVBJQLO-SRAZKPETSA-N
XLogP24.79
TPSA121.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.55
LogP ≤ 524.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine?
The IUPAC name of N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine (CID 134432946) is N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine.
What is the SMILES notation for N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine?
The canonical SMILES for N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine is COc1cccc(-c2cccc(-c3ccc4c5cc(N(c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6cc(-c7ccncc7)ccn6)cc6oc7c(-c8nc9ccccc9c9ccccc89)ccc(c8cc(-c9ccnc(-c%10cccc%11cc%12ccccc%12cc%10%11)n9)cc9oc3c4c98)c7c65)n2)c1.
What is the InChIKey of N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine?
The InChIKey is MTSIGWALVBJQLO-SRAZKPETSA-N. The full InChI is InChI=1S/C95H56N8O3/c1-104-65-22-13-19-60(47-65)79-29-15-30-82(99-79)73-35-33-70-78-53-64(102(87-51-58(40-44-97-87)55-38-42-96-43-39-55)63-32-37-84-76(52-63)68-25-10-12-31-83(68)103(84)62-20-3-2-4-21-62)54-86-89(78)91-69(34-36-74(94(91)106-86)92-71-26-8-7-23-66(71)67-24-9-11-28-81(67)100-92)77-49-61(50-85-88(77)90(70)93(73)105-85)80-41-45-98-95(101-80)72-27-14-18-59-46-56-16-5-6-17-57(56)48-75(59)72/h2-54H,1H3/b77-69-,78-70-.
What are the key properties of N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine?
N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine has a molecular weight of 1357.55 g/mol, XLogP of 24.79, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[15-(2-anthracen-1-ylpyrimidin-4-yl)-9-[6-(3-methoxyphenyl)-2-pyridinyl]-21-phenanthridin-6-yl-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-9-phenyl-N-(4-pyridin-4-yl-2-pyridinyl)carbazol-3-amine is sourced from PubChem (CID 134432946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).