2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole

C62H46N2 — CID 155198264

IUPAC2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
SMILESCCC1C(c2cccc3c4ccccc4c4ccc(-c5ccc6c7ccccc7n(-c7ccc(-c8ccccc8)cc7)c6c5)cc4c23)=CCC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C62H46N2/c1-2-48-51(37-38-58(43-19-8-4-9-20-43)63-62(48)44-21-10-5-11-22-44)56-27-16-26-55-50-24-13-12-23-49(50)52-35-31-45(39-57(52)61(55)56)46-32-36-54-53-25-14-15-28-59(53)64(60(54)40-46)47-33-29-42(30-34-47)41-17-6-3-7-18-41/h3-37,39-40,48,62H,2,38H2,1H3
InChIKeyONVVYJFZDZSUOU-UHFFFAOYSA-N
MW819.06 g/mol
LogP16.62
Rot. Bonds7

About 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole

2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole (PubChem CID 155198264) has the molecular formula C62H46N2 and a molecular weight of 819.06 g/mol. Its IUPAC name is 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
PubChem CID155198264
Molecular FormulaC62H46N2
Molecular Weight819.06 g/mol
Exact Mass818.37
IUPAC Name2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
SMILESCCC1C(c2cccc3c4ccccc4c4ccc(-c5ccc6c7ccccc7n(-c7ccc(-c8ccccc8)cc7)c6c5)cc4c23)=CCC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C62H46N2/c1-2-48-51(37-38-58(43-19-8-4-9-20-43)63-62(48)44-21-10-5-11-22-44)56-27-16-26-55-50-24-13-12-23-49(50)52-35-31-45(39-57(52)61(55)56)46-32-36-54-53-25-14-15-28-59(53)64(60(54)40-46)47-33-29-42(30-34-47)41-17-6-3-7-18-41/h3-37,39-40,48,62H,2,38H2,1H3
InChIKeyONVVYJFZDZSUOU-UHFFFAOYSA-N
XLogP16.62
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.06
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[11-[(4E)-3-ethyl-2,4-diphenyl-2,3,6,7-tetrahydroazocin-8-yl]triphenylen-1-yl]-9-naphthalen-2-ylcarbazole
CID 155198062
2-(9-phenylcarbazol-3-yl)-6-[21-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-9-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-9-(4-triphenylen-2-ylphenyl)carbazole
CID 163802798
2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138599750
9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 139366556
2-phenyl-9-(4-phenylphenyl)-6-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]carbazole
CID 170072561
9-(4-phenylphenyl)-2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 121285556
2-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 170072600
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole
CID 138599849
9-phenyl-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
CID 139366558
2-[9-[4-(2,4-diphenyl-4,5-dihydropyrimidin-6-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 160846516
9-phenyl-3-[4-[2-(3-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682010
3-(4-carbazol-9-ylphenyl)-9-phenyl-6-[3-(4-phenylphenyl)phenyl]carbazole;3-(4-carbazol-9-ylphenyl)-9-phenyl-6-[4-(3-phenylphenyl)phenyl]carbazole;2-phenyl-9-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165041671

Frequently Asked Questions

What is the IUPAC name of 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?
The IUPAC name of 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole (CID 155198264) is 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole.
What is the SMILES notation for 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?
The canonical SMILES for 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole is CCC1C(c2cccc3c4ccccc4c4ccc(-c5ccc6c7ccccc7n(-c7ccc(-c8ccccc8)cc7)c6c5)cc4c23)=CCC(c2ccccc2)=NC1c1ccccc1.
What is the InChIKey of 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?
The InChIKey is ONVVYJFZDZSUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2/c1-2-48-51(37-38-58(43-19-8-4-9-20-43)63-62(48)44-21-10-5-11-22-44)56-27-16-26-55-50-24-13-12-23-49(50)52-35-31-45(39-57(52)61(55)56)46-32-36-54-53-25-14-15-28-59(53)64(60(54)40-46)47-33-29-42(30-34-47)41-17-6-3-7-18-41/h3-37,39-40,48,62H,2,38H2,1H3.
What are the key properties of 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole?
2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole has a molecular weight of 819.06 g/mol, XLogP of 16.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(3-ethyl-2,7-diphenyl-3,6-dihydro-2H-azepin-4-yl)triphenylen-2-yl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 155198264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).