5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine

C62H53N3 — CID 89070998

IUPAC5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine
SMILESCC1(C)C2=CC(/C=C/c3cc4c5c(c(N6c7ccccc7N(c7ccccc7)c7ccccc76)cc4c4ccccc34)C=CCC5)CC=C2c2ccc(N3CCCC4=C3C=CCC4)cc21
InChIInChI=1S/C62H53N3/c1-62(2)54-37-41(31-34-49(54)50-35-33-45(39-55(50)62)63-36-16-18-42-17-6-11-25-56(42)63)30-32-43-38-52-48-23-9-10-24-51(48)61(40-53(52)47-22-8-7-21-46(43)47)65-59-28-14-12-26-57(59)64(44-19-4-3-5-20-44)58-27-13-15-29-60(58)65/h3-5,7-8,10-15,19-22,24-30,32-35,37-41H,6,9,16-18,23,31,36H2,1-2H3/b32-30+
InChIKeyGJFKFDVKKQCKOY-NHQGMKOOSA-N
MW840.13 g/mol
LogP16.74
Rot. Bonds5

About 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine

5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine (PubChem CID 89070998) has the molecular formula C62H53N3 and a molecular weight of 840.13 g/mol. Its IUPAC name is 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine.

Molecular Properties

Compound Name5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine
PubChem CID89070998
Molecular FormulaC62H53N3
Molecular Weight840.13 g/mol
Exact Mass839.42
IUPAC Name5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine
SMILESCC1(C)C2=CC(/C=C/c3cc4c5c(c(N6c7ccccc7N(c7ccccc7)c7ccccc76)cc4c4ccccc34)C=CCC5)CC=C2c2ccc(N3CCCC4=C3C=CCC4)cc21
InChIInChI=1S/C62H53N3/c1-62(2)54-37-41(31-34-49(54)50-35-33-45(39-55(50)62)63-36-16-18-42-17-6-11-25-56(42)63)30-32-43-38-52-48-23-9-10-24-51(48)61(40-53(52)47-22-8-7-21-46(43)47)65-59-28-14-12-26-57(59)64(44-19-4-3-5-20-44)58-27-13-15-29-60(58)65/h3-5,7-8,10-15,19-22,24-30,32-35,37-41H,6,9,16-18,23,31,36H2,1-2H3/b32-30+
InChIKeyGJFKFDVKKQCKOY-NHQGMKOOSA-N
XLogP16.74
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.13
LogP ≤ 516.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine?
The IUPAC name of 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine (CID 89070998) is 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine.
What is the SMILES notation for 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine?
The canonical SMILES for 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine is CC1(C)C2=CC(/C=C/c3cc4c5c(c(N6c7ccccc7N(c7ccccc7)c7ccccc76)cc4c4ccccc34)C=CCC5)CC=C2c2ccc(N3CCCC4=C3C=CCC4)cc21.
What is the InChIKey of 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine?
The InChIKey is GJFKFDVKKQCKOY-NHQGMKOOSA-N. The full InChI is InChI=1S/C62H53N3/c1-62(2)54-37-41(31-34-49(54)50-35-33-45(39-55(50)62)63-36-16-18-42-17-6-11-25-56(42)63)30-32-43-38-52-48-23-9-10-24-51(48)61(40-53(52)47-22-8-7-21-46(43)47)65-59-28-14-12-26-57(59)64(44-19-4-3-5-20-44)58-27-13-15-29-60(58)65/h3-5,7-8,10-15,19-22,24-30,32-35,37-41H,6,9,16-18,23,31,36H2,1-2H3/b32-30+.
What are the key properties of 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine?
5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine has a molecular weight of 840.13 g/mol, XLogP of 16.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[12-[(E)-2-[9,9-dimethyl-7-(3,4,5,6-tetrahydro-2H-quinolin-1-yl)-2,3-dihydrofluoren-2-yl]ethenyl]-9,10-dihydrochrysen-6-yl]-10-phenylphenazine is sourced from PubChem (CID 89070998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).